methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

• ChemBase ID: 120589
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c(nc(nc1ccc(c2)C)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNc1nc2ccc(cc2c(n1)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O2/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)21-18(20-15)19-11-16(22)23-2/h3-10H,11H2,1-2H3,(H,19,20,21)
• InChIKey: SMYUBBTWFJSEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
• IUPAC Traditional name: methyl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
• Synonyms: methyl 2-((6-methyl-4-phenylquinazolin-2-yl)amino)acetate

Database IDs

• PubChem SID: 162214942
• PubChem CID: 2771932

CALCULATED PROPERTIES

• Acid pKa: 16.878681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.746991
• LogD (pH = 7.4): 3.747001
• Log P: 3.7470012
• Molar Refractivity: 89.5994 cm^3
• Polarizability: 36.23471 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true