4-chloro-N-[4,5-dihydro(4,4,5,5-2H4)-1H-imidazol-2-yl]-6-methoxy-2-methylpyrimidin-5-amine

• ChemBase ID: 174846
• Molecular Formular: C9H12ClN5O
• Molecular Mass: 241.67748
• Monoisotopic Mass: 241.07303771
• SMILES: c1(c(nc(nc1Cl)C)OC)NC1=NCCN1
• Canonical SMILES: COc1nc(C)nc(c1NC1=NCCN1)Cl
• InChI: InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
• InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazol-2-yl]-6-methoxy-2-methylpyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-N-[(4,4,5,5-^2H₄)-1H-imidazol-2-yl]-6-methoxy-2-methylpyrimidin-5-amine
• Synonyms: 4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl-d4)-6-methoxy-2-methyl-5-pyrimidinamine; 2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline-d4; Lomox-d4; Moxon-d4; Norcynt-d4; Normoxocin-d4; Nucynt-d4; Physiotens-d4; Moxonidine-d4

Database IDs

• PubChem SID: 164230756
• PubChem CID: 71750861

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1555721
• LogD (pH = 7.4): 1.3023546
• Log P: 1.5387771
• Molar Refractivity: 63.4107 cm^3
• Polarizability: 22.676521 Å^3
• Polar Surface Area: 71.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M745802

Labelled Moxonidine (M745800). Moxonidine is an antihypertensive agent.

REFERENCES

• Rayment, S., et al.: Brit. J. Pharmacol., 160, 1727 (2010)
• Taksande, B., et al.: Eur. J. Pharmacol., 637, 89 (2010)
• Nasr, M., et al.: Vas. Pharmacol., 53, 53 (2010)