N-Methyl-2-phenyl-6-((phenylsulfinyl)methyl)-4-pyrimidinamine , CAS No.477710-01-3

CAS: 477710-01-3 Cat. No.: N988272 Molecular Weight: 323.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1=NC(=NC(=C1)CS(=O)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 6-(benzenesulfinylmethyl)-N-methyl-2-phenylpyrimidin-4-amine
• InChIKey: IXINUSNHSMJXMN-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3OS/c1-19-17-12-15(13-23(22)16-10-6-3-7-11-16)20-18(21-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,19,20,21)
• Molecular Weight: 323.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl sulfoxide - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfoxide - Azacycle - Organoheterocyclic compound - Sulfinyl compound - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
• 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: 323.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 323.109 Da
• Monoisotopic Mass: 323.109 Da
• Topological Polar Surface Area: 74.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1