ethyl 2-({3-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoate

• ChemBase ID: 187206
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: n12c(nc(c(c2)C)Nc2c(C(=O)OCC)cccc2)nc2c(c1=O)cccc2
• Canonical SMILES: CCOC(=O)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1C
• InChI: InChI=1S/C21H18N4O3/c1-3-28-20(27)15-9-5-7-11-17(15)22-18-13(2)12-25-19(26)14-8-4-6-10-16(14)23-21(25)24-18/h4-12H,3H2,1-2H3,(H,22,23,24)
• InChIKey: ROZLDOHKLPXEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({3-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoate
• IUPAC Traditional name: ethyl 2-({3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl}amino)benzoate

Database IDs

• PubChem SID: 164243116
• PubChem CID: 1757397

CALCULATED PROPERTIES

• Acid pKa: 19.790071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.222376
• LogD (pH = 7.4): 4.222376
• Log P: 4.222376
• Molar Refractivity: 108.5365 cm^3
• Polarizability: 39.10301 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds