N-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyri- midine-5-carboxamide (CHEM043494)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:58:40 UTC
Update Date2016-11-09 01:22:56 UTC
Accession NumberCHEM043494
Identification
Common NameN-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyri- midine-5-carboxamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H11Cl2N3O4
Average Molecular Mass344.150 g/mol
Monoisotopic Mass343.013 g/mol
CAS Registry Number65400-98-8
IUPAC NameN-(3,4-dichlorophenyl)-6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
Traditional NameN-(3,4-dichlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCN1C(O)=C(C(=O)NC2=CC(Cl)=C(Cl)C=C2)C(=O)N(C)C1=O
InChI IdentifierInChI=1S/C13H11Cl2N3O4/c1-17-11(20)9(12(21)18(2)13(17)22)10(19)16-6-3-4-7(14)8(15)5-6/h3-5,20H,1-2H3,(H,16,19)
InChI KeyCOHTVILOUURPNC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAromatic anilides
Alternative Parents
Substituents
  • Aromatic anilide
  • Pyrimidine-5-carboxylic acid or derivatives
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Hydroxypyrimidine
  • Pyrimidone
  • Aryl chloride
  • Aryl halide
  • Hydropyrimidine
  • Pyrimidine
  • Vinylogous acid
  • Heteroaromatic compound
  • Vinylogous amide
  • Urea
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP2.32ALOGPS
logP1.96ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.7ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91 m³·mol⁻¹ChemAxon
Polarizability31.7 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0209000000-63bf17edb813c2f26409Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-1879363a5e7597cf88c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-3920000000-3c32ab791b109184581aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5904000000-709f20199722d1348faaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7912000000-e3d71be5166343e22afbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9300000000-7cdd2e70c5ab81b5e2c5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3017599
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available