4-[(4-aminoquinazolin-2-yl)amino]benzamide hydrochloride

• ChemBase ID: 224522
• Molecular Formular: C15H14ClN5O
• Molecular Mass: 315.75756
• Monoisotopic Mass: 315.08868777
• SMILES: n1c(nc2c(c1N)cccc2)Nc1ccc(C(=O)N)cc1.Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)Nc1nc(N)c2c(n1)cccc2.Cl
• InChI: InChI=1S/C15H13N5O.ClH/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21;/h1-8H,(H2,17,21)(H3,16,18,19,20);1H
• InChIKey: OWLXBCDALQWMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminoquinazolin-2-yl)amino]benzamide hydrochloride
• IUPAC Traditional name: 4-[(4-aminoquinazolin-2-yl)amino]benzamide hydrochloride

Database IDs

• PubChem SID: 164280432
• PubChem CID: 52994308

CALCULATED PROPERTIES

• Acid pKa: 12.918121
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8143252
• LogD (pH = 7.4): 2.153229
• Log P: 2.1599462
• Molar Refractivity: 81.325 cm^3
• Polarizability: 30.739925 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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