2-amino-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 60755
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H19N3O/c1-10(2)11-3-5-12(6-4-11)13-7-15-14(16(21)8-13)9-19-17(18)20-15/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: BTVSENCGKIPKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(4-isopropylphenyl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-(4-isopropylphenyl)-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD19103526
• PubChem SID: 162026496
• PubChem CID: 56760836

CALCULATED PROPERTIES

• Acid pKa: 15.515746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7470882
• LogD (pH = 7.4): 2.7472208
• Log P: 2.7472227
• Molar Refractivity: 84.048 cm^3
• Polarizability: 31.408476 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false