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

• ChemBase ID: 33912
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C15H15N3O2/c1-20-11-4-2-9(3-5-11)10-6-13-12(14(19)7-10)8-17-15(16)18-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18)
• InChIKey: VUGWFHHXRWKZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02067867
• PubChem SID: 160997219
• PubChem CID: 2772367

CALCULATED PROPERTIES

• Acid pKa: 15.528406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3444078
• LogD (pH = 7.4): 1.3445405
• Log P: 1.3445421
• Molar Refractivity: 76.3204 cm^3
• Polarizability: 28.484709 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds