4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl- (CHEM015314)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:48:16 UTC
Update Date2016-11-09 01:15:11 UTC
Accession NumberCHEM015314
Identification
Common Name4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-
ClassSmall Molecule
DescriptionAn organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acidChEBI
AminocyclopyrachloreChEBI
ImprelisChEBI
6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylateGenerator
6-amino-5-chloro-2-Cyclopropylpyrimidine-4-carboxylateGenerator
AminocyclopyrachlorMeSH
Chemical FormulaC8H8ClN3O2
Average Molecular Mass213.620 g/mol
Monoisotopic Mass213.031 g/mol
CAS Registry Number858956-08-8
IUPAC Name5-chloro-2-cyclopropyl-6-imino-1,6-dihydropyrimidine-4-carboxylic acid
Traditional Name5-chloro-2-cyclopropyl-6-imino-1H-pyrimidine-4-carboxylic acid
SMILESOC(=O)C1=C(Cl)C(=N)NC(=N1)C1CC1
InChI IdentifierInChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
InChI KeyKWAIHLIXESXTJL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidinecarboxylic acids
Alternative Parents
Substituents
  • Hydropyrimidine carboxylic acid derivative
  • Pyrimidine-6-carboxylic acid
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Hydropyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.28 g/LALOGPS
logP1.03ALOGPS
logP0.68ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area85.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability19.57 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, Positivesplash10-03di-0490000000-7e33ec4df6ae76c3e105Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ta-2940000000-7af500173aa27803d58fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9600000000-7194224b405d23e5c49dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-9ed3c1e912f43babd6c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vi-3920000000-3563f33e587a776ae2bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9300000000-f3ac562b9928cf7d092fSpectrum
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 LinkAminocyclopyrachlor
Chemspider IDNot Available
ChEBI ID62952
PubChem Compound ID17747875
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19063674
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21384924
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21594961
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