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

• ChemBase ID: 181646
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1
• InChI: InChI=1S/C20H16N4O3/c1-2-27-19(26)14-8-4-6-10-16(14)21-17-11-12-24-18(25)13-7-3-5-9-15(13)22-20(24)23-17/h3-12H,2H2,1H3,(H,21,22,23)
• InChIKey: QQBDXINROYNKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237556
• PubChem CID: 1799344

CALCULATED PROPERTIES

• Acid pKa: 19.98538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8268251
• LogD (pH = 7.4): 3.8268254
• Log P: 3.8268254
• Molar Refractivity: 104.1794 cm^3
• Polarizability: 37.265553 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