6-chloro-5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2-methyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 166482
• Molecular Formular: C8H10ClN5O
• Molecular Mass: 227.6509
• Monoisotopic Mass: 227.05738765
• SMILES: c1(c(=O)nc([nH]c1Cl)C)NC1=NCCN1
• Canonical SMILES: O=c1nc(C)[nH]c(c1NC1=NCCN1)Cl
• InChI: InChI=1S/C8H10ClN5O/c1-4-12-6(9)5(7(15)13-4)14-8-10-2-3-11-8/h2-3H2,1H3,(H2,10,11,14)(H,12,13,15)
• InChIKey: DPGWPFBOPWMOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2-methyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methyl-1H-pyrimidin-4-one
• Synonyms: 6-Chloro-5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2-methyl-4(1H)-pyrimidinone; 6-O-Desmethyl Moxonidine

Database IDs

• CAS Number: 352457-33-1
• PubChem SID: 162260615
• PubChem CID: 71315753

CALCULATED PROPERTIES

• Acid pKa: 6.138272
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0759447
• LogD (pH = 7.4): -1.4136347
• Log P: -1.4280738
• Molar Refractivity: 65.6268 cm^3
• Polarizability: 20.685547 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D291940

6-O-Desmethyl Moxonidine is an impurity of the antihypertensive agent, Moxonidine (M745800).

REFERENCES

• Milovanovic, S. et al.: J. Pharmac. Biomed. Anal., 59, 151 (2012)