2-N-(3-aminopropyl)-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine hydrochloride

• ChemBase ID: 160028
• Molecular Formular: C14H22ClN5O2
• Molecular Mass: 327.80978
• Monoisotopic Mass: 327.14620265
• SMILES: c1c(c(cc2c1nc(nc2N)N(CCCN)C)OC)OC.Cl
• Canonical SMILES: NCCCN(c1nc2cc(OC)c(cc2c(n1)N)OC)C.Cl
• InChI: InChI=1S/C14H21N5O2.ClH/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,4-6,15H2,1-3H3,(H2,16,17,18);1H
• InChIKey: BGUCQCSXICEECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-aminopropyl)-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-N-(3-aminopropyl)-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine hydrochloride
• Synonyms: N2-(3-Aminopropyl)-6,7-dimethoxy-N2-methyl-2,4-quinazolinediamine Hydrochloride; N-(4-Amino-6,7-dimethoxyquinazol-2-yl)-N-methylpropylenediamine Hydrochloride

Database IDs

• CAS Number: 81403-69-2
• PubChem SID: 162254163
• PubChem CID: 44473615

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.621691
• LogD (pH = 7.4): -1.6502236
• Log P: 0.9250574
• Molar Refractivity: 83.9306 cm^3
• Polarizability: 32.240543 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 270°C

DETAILS

Toronto Research Chemicals - A604970

Intermediate in the preparation of antihypertensive agents, such as alfuzosin (A532000).

REFERENCES

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