3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propanenitrile

• ChemBase ID: 160027
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1c(c(cc2c1nc(nc2N)N(CCC#N)C)OC)OC
• Canonical SMILES: N#CCCN(c1nc2cc(OC)c(cc2c(n1)N)OC)C
• InChI: InChI=1S/C14H17N5O2/c1-19(6-4-5-15)14-17-10-8-12(21-3)11(20-2)7-9(10)13(16)18-14/h7-8H,4,6H2,1-3H3,(H2,16,17,18)
• InChIKey: CCOVXHZDHACRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propanenitrile
• IUPAC Traditional name: 3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propanenitrile
• Synonyms: 3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl-d3)amino]propanenitrile; N-(4-Amino-6,7-dimethoxyquinazol-2-yl)-N-(methyl-d3)-2-cyanoethylamine

Database IDs

• PubChem SID: 162254162
• PubChem CID: 46780250

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.227237
• LogD (pH = 7.4): 1.4316558
• Log P: 1.4350264
• Molar Refractivity: 80.8787 cm^3
• Polarizability: 30.559406 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A604967

Alfuzosin labelled intermediate as potential α1-adrenoceptor antagonist.

REFERENCES

• Manoury, P. M., et al.: J. Med. Chem., 29, 19 (1986)