2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 176766
• Molecular Formular: C24H28N8O4
• Molecular Mass: 492.53032
• Monoisotopic Mass: 492.22335142
• SMILES: c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)c1nc2c(c(n1)N)cc(c(c2)OC)OC)OC)OC
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)c1nc(N)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H28N8O4/c1-33-17-9-13-15(11-19(17)35-3)27-23(29-21(13)25)31-5-7-32(8-6-31)24-28-16-12-20(36-4)18(34-2)10-14(16)22(26)30-24/h9-12H,5-8H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
• InChIKey: XJWKWPCORQUMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• Synonyms: 2,2'-(1,4-Piperazinediyl)bis[6,7-dimethoxy-4-quinazolinamine](Terazosin Impurity)

Database IDs

• CAS Number: 102839-00-9
• PubChem SID: 164232676
• PubChem CID: 616293

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -0.02577404
• LogD (pH = 7.4): 2.530344
• Log P: 2.981113
• Molar Refractivity: 138.2928 cm^3
• Polarizability: 52.60874 Å^3
• Polar Surface Area: 147.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P480620

An impurity of selective alpha 1 antagonists: Terazosin (T105000) and Prazosin (P702325).

REFERENCES

• Feretti, R. et al.: J. Chrom. A, 1216, 5385 (2009)
• Bachman, W.J.: J. Liq. Chrom., 9, 1033 (2009)