4(1H)-Pyrimidinone, 5-fluoro-2-phenyl- , CAS No.143328-90-9

CAS: 143328-90-9 Cat. No.: H1054935 Molecular Weight: 190.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC=C(C(=O)N2)F
• IUPAC Name: 5-fluoro-2-phenyl-1H-pyrimidin-6-one
• InChIKey: BGEFHHAZUZUAPY-UHFFFAOYSA-N
• INCHI: 1S/C10H7FN2O/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H,12,13,14)
• Molecular Weight: 190.170

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: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Benzene and substituted derivatives Aryl fluorides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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: 190.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.054 Da
• Monoisotopic Mass: 190.054 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 303.000
• 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