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

• ChemBase ID: 184708
• Molecular Formular: C19H14N4O3
• Molecular Mass: 346.33946
• Monoisotopic Mass: 346.10659033
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1
• InChI: InChI=1S/C19H14N4O3/c1-26-18(25)13-7-3-5-9-15(13)20-16-10-11-23-17(24)12-6-2-4-8-14(12)21-19(23)22-16/h2-11H,1H3,(H,20,21,22)
• InChIKey: AXNBAGVOKKQQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240618
• PubChem CID: 876457

CALCULATED PROPERTIES

• Acid pKa: 19.987797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4700172
• LogD (pH = 7.4): 3.4700174
• Log P: 3.4700174
• Molar Refractivity: 99.4308 cm^3
• Polarizability: 35.428944 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds