2-amino-5-(4-chlorobenzyl)-6-methylpyrimidin-4(3H)-one , CAS No.500157-65-3

CAS: 500157-65-3 Cat. No.: A1289645 Molecular Weight: 249.69

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Specifications

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Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)NC(=N1)N)CC2=CC=C(C=C2)Cl
• IUPAC Name: 2-amino-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
• InChIKey: GIXYXVRCVFSEGX-UHFFFAOYSA-N
• INCHI: 1S/C12H12ClN3O/c1-7-10(11(17)16-12(14)15-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H3,14,15,16,17)
• Molecular Weight: 249.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Chlorobenzenes Aminopyrimidines and derivatives Hydropyrimidines Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 249.690 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 249.067 Da
• Monoisotopic Mass: 249.067 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 381.000
• 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