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

• ChemBase ID: 183065
• Molecular Formular: C25H19N5O2
• Molecular Mass: 421.45066
• Monoisotopic Mass: 421.15387487
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1)NCc1ccccc1
• InChI: InChI=1S/C25H19N5O2/c31-23(26-16-17-8-2-1-3-9-17)18-10-4-6-12-20(18)27-22-14-15-30-24(32)19-11-5-7-13-21(19)28-25(30)29-22/h1-15H,16H2,(H,26,31)(H,27,28,29)
• InChIKey: LMVLCYYZUMUNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238975
• PubChem CID: 1113691

CALCULATED PROPERTIES

• Acid pKa: 15.05165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.26533
• LogD (pH = 7.4): 4.26533
• Log P: 4.26533
• Molar Refractivity: 125.9932 cm^3
• Polarizability: 45.253723 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