2-(4-Fluorophenyl)-7-methylimidazo[1,2-a]pyrimidin-5-ol , CAS No.866050-49-9

CAS: 866050-49-9 Cat. No.: F999913 Peso molecular: 243.24 PubChem CID: 1481880

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)N2C=C(N=C2N1)C3=CC=C(C=C3)F
• IUPAC Name: 2-(4-fluorophenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
• InChIKey: HFQXUTRDMNEUJM-UHFFFAOYSA-N
• INCHI: 1S/C13H10FN3O/c1-8-6-12(18)17-7-11(16-13(17)15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)
• Isómeros SMILES: CC1=CC(=O)N2C=C(N=C2N1)C3=CC=C(C=C3)F
• PubChem CID: 1481880
• Peso molecular: 243.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazo[1,2-a]pyrimidines Imidazopyrimidines Pyrimidones Fluorobenzenes Aryl fluorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazopyrimidinone - Imidazo[1,2-a]pyrimidine - Fluorobenzene - Halobenzene - Pyrimidone - Monocyclic benzene moiety - Aryl fluoride - N-substituted imidazole - Pyrimidine - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 243.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.081 Da
• Monoisotopic Mass: 243.081 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 376.000
• 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