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

• ChemBase ID: 188257
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n12c(nc(c(c2)C)Nc2c(C(=O)OCCCC)cccc2)nc2c(c1=O)cccc2
• Canonical SMILES: CCCCOC(=O)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1C
• InChI: InChI=1S/C23H22N4O3/c1-3-4-13-30-22(29)17-10-6-8-12-19(17)24-20-15(2)14-27-21(28)16-9-5-7-11-18(16)25-23(27)26-20/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,26)
• InChIKey: VCYKFBRLMKCRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244167
• PubChem CID: 1780313

CALCULATED PROPERTIES

• Acid pKa: 19.789894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.189467
• LogD (pH = 7.4): 5.189467
• Log P: 5.189467
• Molar Refractivity: 117.6615 cm^3
• Polarizability: 42.78015 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds