4-Amino-2-(methylthio)pyrimidine-5-carboxamide - ≥98% , CAS No.89533-28-8

CAS: 89533-28-8 Cat. No.: A1071331 Molecular Weight: 184.22 PubChem CID: 225432

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C(C(=N1)N)C(=O)N
• IUPAC Name: 4-amino-2-methylsulfanylpyrimidine-5-carboxamide
• InChIKey: AONIFFIPDOWSDB-UHFFFAOYSA-N
• INCHI: 1S/C6H8N4OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3,(H2,8,11)(H2,7,9,10)
• Isomeric SMILES: CSC1=NC=C(C(=N1)N)C(=O)N
• PubChem CID: 225432
• Molecular Weight: 184.22

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

• Molecular Weight: 184.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.042 Da
• Monoisotopic Mass: 184.042 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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