N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-amine , CAS No.73029-78-4

CAS: 73029-78-4 Cat. No.: N951002 Molecular Weight: 313.780

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3=CC=C(C=C3)Cl
• IUPAC Name: N-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
• InChIKey: QDPHGNZXTLUNFC-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClN5/c1-10-9-15(19-14-6-4-13(17)5-7-14)20-16(18-10)22-12(3)8-11(2)21-22/h4-9H,1-3H3,(H,18,19,20)
• Molecular Weight: 313.780

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Pyrazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 313.780 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 313.109 Da
• Monoisotopic Mass: 313.109 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 360.000
• 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