2-amino-7-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 60752
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C16H17N3O3/c1-21-14-4-3-9(7-15(14)22-2)10-5-12-11(13(20)6-10)8-18-16(17)19-12/h3-4,7-8,10H,5-6H2,1-2H3,(H2,17,18,19)
• InChIKey: GUJOSGLEORDKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-(3,4-dimethoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD01948075
• PubChem SID: 162026493
• PubChem CID: 2886736

CALCULATED PROPERTIES

• Acid pKa: 15.4992695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1867366
• LogD (pH = 7.4): 1.1868691
• Log P: 1.1868709
• Molar Refractivity: 82.7836 cm^3
• Polarizability: 31.018316 Å^3
• Polar Surface Area: 87.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false