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

• ChemBase ID: 186955
• Molecular Formular: C26H21N5O2
• Molecular Mass: 435.47724
• Monoisotopic Mass: 435.16952494
• SMILES: n12c(nc(c(c2)C)Nc2c(C(=O)NCc3ccccc3)cccc2)nc2c(c1=O)cccc2
• Canonical SMILES: O=C(c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1C)NCc1ccccc1
• InChI: InChI=1S/C26H21N5O2/c1-17-16-31-25(33)20-12-6-8-14-22(20)29-26(31)30-23(17)28-21-13-7-5-11-19(21)24(32)27-15-18-9-3-2-4-10-18/h2-14,16H,15H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: UBCYQFUYTIUYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242865
• PubChem CID: 1756989

CALCULATED PROPERTIES

• Acid pKa: 15.049927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.66088
• LogD (pH = 7.4): 4.6608806
• Log P: 4.6608806
• Molar Refractivity: 130.3503 cm^3
• Polarizability: 47.09512 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds