| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:38:28 UTC |
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| Update Date | 2016-11-09 01:13:44 UTC |
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| Accession Number | CHEM008115 |
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| Identification |
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| Common Name | Lenacil |
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| Class | Small Molecule |
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| Description | A cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopentapyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. |
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| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-Cyclohexyl-1,5,6,7-tetrahydrocyclopentapyrimidine-2,4(3H)-dione | ChEBI | | 3-Cyclohexyl-5,6-trimethyleneuracil | ChEBI | | Venzar | MeSH | | Hexylure | MeSH | | Lenacil | MeSH |
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| Chemical Formula | C13H18N2O2 |
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| Average Molecular Mass | 234.299 g/mol |
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| Monoisotopic Mass | 234.137 g/mol |
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| CAS Registry Number | 96639 |
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| IUPAC Name | 3-cyclohexyl-2-hydroxy-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one |
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| Traditional Name | Adol |
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| SMILES | OC1=NC2=C(CCC2)C(=O)N1C1CCCCC1 |
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| InChI Identifier | InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) |
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| InChI Key | ZTMKADLOSYKWCA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Hydroxypyrimidines |
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| Alternative Parents | |
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| Substituents | - Hydroxypyrimidine
- Pyrimidone
- Heteroaromatic compound
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-03b53257923503e55ec6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1390000000-598d500fe0f69dfd3c70 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ku6-9300000000-f0252e1438150df0bbe5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0290000000-fdbceac226cf9646e730 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1390000000-a683e4c20ef4aba49bbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9300000000-0015cd1d0dd78d9d6670 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 6407 |
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| PubChem Compound ID | 16559 |
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| Kegg Compound ID | C11200 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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