5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2-methylpyrimidine-4,6-diol

• ChemBase ID: 167850
• Molecular Formular: C8H11N5O2
• Molecular Mass: 209.20524
• Monoisotopic Mass: 209.09127462
• SMILES: c1(c(nc(nc1O)C)O)NC1=NCCN1
• Canonical SMILES: Cc1nc(O)c(c(n1)O)NC1=NCCN1
• InChI: InChI=1S/C8H11N5O2/c1-4-11-6(14)5(7(15)12-4)13-8-9-2-3-10-8/h2-3H2,1H3,(H2,9,10,13)(H2,11,12,14,15)
• InChIKey: SRLOQTXGPAIGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2-methylpyrimidine-4,6-diol
• IUPAC Traditional name: 5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpyrimidine-4,6-diol
• Synonyms: 5-[(4,5-Dihydro-1H-imidazol-2-yl)amino]-6-hydroxy-2-methyl-4(3H)-pyrimidinone; Dihydroxy Moxonidine

Database IDs

• CAS Number: 352457-32-0
• PubChem SID: 162261983
• PubChem CID: 71316261

CALCULATED PROPERTIES

• Acid pKa: 12.177444
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.41237688
• LogD (pH = 7.4): 0.832654
• Log P: 0.9447473
• Molar Refractivity: 55.3567 cm^3
• Polarizability: 19.439901 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D453460

Dihydroxy Moxonidine is an impurity of Moxonidine (M745800).

REFERENCES

• Diasio, R., et al.: Antimicrob. Agents Chemother., 14, 903 (1978)
• Yang, L., et al.: J. Pharm. Biomed. Anal., 22, 487 (1978)