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

• ChemBase ID: 33911
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H21N3O/c1-18(2,3)13-6-4-11(5-7-13)12-8-15-14(16(22)9-12)10-20-17(19)21-15/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,21)
• InChIKey: JMMSRJPXFAIOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03488757
• PubChem SID: 160997218
• PubChem CID: 2942093

CALCULATED PROPERTIES

• Acid pKa: 15.513133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0471354
• LogD (pH = 7.4): 3.047268
• Log P: 3.0472696
• Molar Refractivity: 88.5231 cm^3
• Polarizability: 33.250694 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