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

• ChemBase ID: 60753
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C15H15N3O/c1-9-2-4-10(5-3-9)11-6-13-12(14(19)7-11)8-17-15(16)18-13/h2-5,8,11H,6-7H2,1H3,(H2,16,17,18)
• InChIKey: XZIYWAXFXDKMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01955500
• PubChem SID: 162026494
• PubChem CID: 2885950

CALCULATED PROPERTIES

• Acid pKa: 15.520937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0155005
• LogD (pH = 7.4): 2.015633
• Log P: 2.0156348
• Molar Refractivity: 74.8984 cm^3
• Polarizability: 27.725466 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