4-(Benzylamino)-2-(methylsulfonyl)pyrimidine-5-carboxamide - ≥95% , CAS No.643086-98-0

CAS: 643086-98-0 Cat. No.: B1003758 Molecular Weight: 306.340

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=NC=C(C(=N1)NCC2=CC=CC=C2)C(=O)N
• IUPAC Name: 4-(benzylamino)-2-methylsulfonylpyrimidine-5-carboxamide
• InChIKey: KUSYGWFBFDTCBU-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O3S/c1-21(19,20)13-16-8-10(11(14)18)12(17-13)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,18)(H,15,16,17)
• Molecular Weight: 306.340

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: Benzylamines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Sulfones Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Imidolactam - Sulfone - Sulfonyl - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - 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: 306.340 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 306.079 Da
• Monoisotopic Mass: 306.079 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 457.000
• 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