N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl}-N-methyloxolane-2-carboxamide hydrochloride

• ChemBase ID: 173239
• Molecular Formular: C19H28ClN5O4
• Molecular Mass: 425.90972
• Monoisotopic Mass: 425.18298208
• SMILES: c1c(c(cc2c1nc(nc2N)NCCCN(C(=O)C1OCCC1)C)OC)OC.Cl
• Canonical SMILES: COc1cc2nc(NCCCN(C(=O)C3CCCO3)C)nc(c2cc1OC)N.Cl
• InChI: InChI=1S/C19H27N5O4.ClH/c1-24(18(25)14-6-4-9-28-14)8-5-7-21-19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H3,20,21,22,23);1H
• InChIKey: GQMLZHKGIOTQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl}-N-methyloxolane-2-carboxamide hydrochloride
• IUPAC Traditional name: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl}-N-methyloxolane-2-carboxamide hydrochloride
• Synonyms: (RS)-N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)amino]propyl]tetrahydro-N-methyl-2-furancarboxamide Hydrochloride; N2-Methyl Alfuzosin Hydrochloride

Database IDs

• CAS Number: 72104-34-8
• PubChem SID: 164229149
• PubChem CID: 13544709

CALCULATED PROPERTIES

• Acid pKa: 16.807648
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8341404
• LogD (pH = 7.4): 0.45054713
• Log P: 0.77594656
• Molar Refractivity: 107.776 cm^3
• Polarizability: 41.115723 Å^3
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M276650

Alfuzosin (A532000) EP impurity.

REFERENCES

• Brogden, R.N., et al.: Drugs, 14, 163 (1977)
• Thien, T., et al.: Lancet, 1, 363 (1977)