3-amino-6-fluoro-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 124963
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C9H8FN3O/c1-5-12-8-3-2-6(10)4-7(8)9(14)13(5)11/h2-4H,11H2,1H3
• InChIKey: VDDWAGDCXKFEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-fluoro-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-6-fluoro-2-methylquinazolin-4-one
• Synonyms: 3-amino-6-fluoro-2-methylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162219316
• PubChem CID: 730892

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.61964893
• Log P: 0.61966676
• Molar Refractivity: 52.0904 cm^3
• Polarizability: 17.985718 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61825514