2，4-diaminopyrimidine-5-carboxamide - ≥95% , CAS No.66131-74-6

CAS: 66131-74-6 Cat. No.: D726817 Molecular Weight: 153.14 PubChem CID: 12429303

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=NC(=N1)N)N)C(=O)N
• IUPAC Name: 2,4-diaminopyrimidine-5-carboxamide
• InChIKey: VULZVYGZVOMUKU-UHFFFAOYSA-N
• INCHI: 1S/C5H7N5O/c6-3-2(4(7)11)1-9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)
• Isomeric SMILES: C1=C(C(=NC(=N1)N)N)C(=O)N
• PubChem CID: 12429303
• Molecular Weight: 153.14

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: Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - Aminopyrimidine - Imidolactam - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - 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

• Molecular Weight: 153.140 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 153.065 Da
• Monoisotopic Mass: 153.065 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• 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