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

• ChemBase ID: 224795
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: n1c(c2c(nc1Nc1ccc(C(=O)N)cc1)cccc2)N(C)C.Cl
• Canonical SMILES: CN(c1nc(Nc2ccc(cc2)C(=O)N)nc2c1cccc2)C.Cl
• InChI: InChI=1S/C17H17N5O.ClH/c1-22(2)16-13-5-3-4-6-14(13)20-17(21-16)19-12-9-7-11(8-10-12)15(18)23;/h3-10H,1-2H3,(H2,18,23)(H,19,20,21);1H
• InChIKey: WNNHMMQDDWGLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280705
• PubChem CID: 52994388

CALCULATED PROPERTIES

• Acid pKa: 12.891421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8435388
• LogD (pH = 7.4): 3.0925553
• Log P: 3.096916
• Molar Refractivity: 91.0532 cm^3
• Polarizability: 34.426678 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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