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

• ChemBase ID: 60756
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c12c(nc(nc2)N)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C17H19N3O4/c1-22-14-6-10(7-15(23-2)16(14)24-3)9-4-12-11(13(21)5-9)8-19-17(18)20-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20)
• InChIKey: ZLYAMGJUYQSAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02375523
• PubChem SID: 162026497
• PubChem CID: 2902437

CALCULATED PROPERTIES

• Acid pKa: 15.464941
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0290653
• LogD (pH = 7.4): 1.0291979
• Log P: 1.0291996
• Molar Refractivity: 89.2468 cm^3
• Polarizability: 33.55826 Å^3
• Polar Surface Area: 96.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false