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

• ChemBase ID: 184209
• Molecular Formular: C19H16ClN5O2
• Molecular Mass: 381.81564
• Monoisotopic Mass: 381.09925246
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)NC)cccc1.Cl
• Canonical SMILES: CNC(=O)c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1.Cl
• InChI: InChI=1S/C19H15N5O2.ClH/c1-20-17(25)12-6-2-4-8-14(12)21-16-10-11-24-18(26)13-7-3-5-9-15(13)22-19(24)23-16;/h2-11H,1H3,(H,20,25)(H,21,22,23);1H
• InChIKey: ZTTXMKKXCNQHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240119
• PubChem CID: 52993357

CALCULATED PROPERTIES

• Acid pKa: 14.987776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5408566
• LogD (pH = 7.4): 2.5408568
• Log P: 2.5408568
• Molar Refractivity: 101.3806 cm^3
• Polarizability: 35.67689 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds