2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 124108
• Molecular Formular: C10H14Cl2N4O
• Molecular Mass: 277.15036
• Monoisotopic Mass: 276.05446645
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H14Cl2N4O/c1-14-2-4-15(5-3-14)8(17)6-16-7-13-9(11)10(16)12/h7H,2-6H2,1H3
• InChIKey: VHMCYZNFGIWQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162218461
• PubChem CID: 49651974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2868948
• LogD (pH = 7.4): 0.0522331
• Log P: 0.18724145
• Molar Refractivity: 68.3318 cm^3
• Polarizability: 26.031624 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true