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

• ChemBase ID: 185932
• Molecular Formular: C19H14N4O3
• Molecular Mass: 346.33946
• Monoisotopic Mass: 346.10659033
• SMILES: n12c(nc(c(c2)C)Nc2c(C(=O)O)cccc2)nc2c(c1=O)cccc2
• Canonical SMILES: Cc1cn2c(nc1Nc1ccccc1C(=O)O)nc1c(c2=O)cccc1
• InChI: InChI=1S/C19H14N4O3/c1-11-10-23-17(24)12-6-2-4-8-14(12)21-19(23)22-16(11)20-15-9-5-3-7-13(15)18(25)26/h2-10H,1H3,(H,25,26)(H,20,21,22)
• InChIKey: AJKVJXBJOOICBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241842
• PubChem CID: 876520

CALCULATED PROPERTIES

• Acid pKa: 3.7426257
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7620444
• LogD (pH = 7.4): 0.23187648
• Log P: 3.5196738
• Molar Refractivity: 99.0188 cm^3
• Polarizability: 35.181103 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds