4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride

• ChemBase ID: 224482
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: n1c(nc2c(c1NCCO)cccc2)Nc1ccc(C(=O)N)cc1.Cl
• Canonical SMILES: OCCNc1nc(Nc2ccc(cc2)C(=O)N)nc2c1cccc2.Cl
• InChI: InChI=1S/C17H17N5O2.ClH/c18-15(24)11-5-7-12(8-6-11)20-17-21-14-4-2-1-3-13(14)16(22-17)19-9-10-23;/h1-8,23H,9-10H2,(H2,18,24)(H2,19,20,21,22);1H
• InChIKey: LGXAPWSIBYMVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride
• IUPAC Traditional name: 4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzamide hydrochloride

Database IDs

• PubChem SID: 164280392
• PubChem CID: 52994294

CALCULATED PROPERTIES

• Acid pKa: 12.899123
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4974089
• LogD (pH = 7.4): 1.7667012
• Log P: 1.7715483
• Molar Refractivity: 93.1107 cm^3
• Polarizability: 35.040054 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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