6-Amino-2-chloropyrimidine-4-carboxamide - ≥95% , CAS No.500352-09-0

CAS: 500352-09-0 Cat. No.: A1070886 Molecular Weight: 172.57 EC Number: 980-394-7 PubChem CID: 240908

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(N=C1N)Cl)C(=O)N
• IUPAC Name: 6-amino-2-chloropyrimidine-4-carboxamide
• InChIKey: PDRDRMDVWPOPFZ-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN4O/c6-5-9-2(4(8)11)1-3(7)10-5/h1H,(H2,8,11)(H2,7,9,10)
• Isomeric SMILES: C1=C(N=C(N=C1N)Cl)C(=O)N
• PubChem CID: 240908
• Molecular Weight: 172.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Aminopyrimidines and derivatives 2-halopyrimidines Imidolactams Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - 2-heteroaryl carboxamide - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): >300°
• Molecular Weight: 172.570 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 172.015 Da
• Monoisotopic Mass: 172.015 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1