3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 80934
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1(c(nc2ccccc2c1=O)C(=O)NCCc1ccc(c(c1)OC)OC)N
• Canonical SMILES: COc1cc(CCNC(=O)c2nc3ccccc3c(=O)n2N)ccc1OC
• InChI: InChI=1S/C19H20N4O4/c1-26-15-8-7-12(11-16(15)27-2)9-10-21-18(24)17-22-14-6-4-3-5-13(14)19(25)23(17)20/h3-8,11H,9-10,20H2,1-2H3,(H,21,24)
• InChIKey: DJLUJQIDNFFUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazoline-2-carboxamide
• Synonyms: 3-amino-N-(3,4-dimethoxyphenethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

Database IDs

• MDL Number: MFCD01763592
• PubChem SID: 162068053
• PubChem CID: 2776761

CALCULATED PROPERTIES

• Acid pKa: 14.039022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5510216
• LogD (pH = 7.4): 1.5510833
• Log P: 1.5510842
• Molar Refractivity: 102.6818 cm^3
• Polarizability: 37.79903 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true