2-amino-7-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 33913
• Molecular Formular: C14H12FN3O
• Molecular Mass: 257.2629832
• Monoisotopic Mass: 257.09644024
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C14H12FN3O/c15-10-3-1-8(2-4-10)9-5-12-11(13(19)6-9)7-17-14(16)18-12/h1-4,7,9H,5-6H2,(H2,16,17,18)
• InChIKey: CWTONXLSVLUGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-(4-fluorophenyl)-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD01950582
• PubChem SID: 160997220
• PubChem CID: 4583122

CALCULATED PROPERTIES

• Acid pKa: 15.500429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.644781
• LogD (pH = 7.4): 1.6449137
• Log P: 1.6449153
• Molar Refractivity: 70.0736 cm^3
• Polarizability: 25.64938 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false