2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-{2,2,2-trichloro-1-[(pyridin-2-yl)amino]ethyl}carbamate

• ChemBase ID: 80324
• Molecular Formular: C14H15Cl3N6O4
• Molecular Mass: 437.6657
• Monoisotopic Mass: 436.02203603
• SMILES: n1(c(cnc1C)[N+](=O)[O-])CCOC(=O)NC(C(Cl)(Cl)Cl)Nc1ccccn1
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)Nc1ccccn1)OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C14H15Cl3N6O4/c1-9-19-8-11(23(25)26)22(9)6-7-27-13(24)21-12(14(15,16)17)20-10-4-2-3-5-18-10/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,21,24)
• InChIKey: RNAQFUZWUHGIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-{2,2,2-trichloro-1-[(pyridin-2-yl)amino]ethyl}carbamate
• IUPAC Traditional name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
• Synonyms: 2-(2-methyl-5-nitro-1H-1-imidazolyl)ethyl N-[2,2,2-trichloro-1-(2-pyridylamino)ethyl]carbamate

Database IDs

• MDL Number: MFCD00525707
• PubChem SID: 162067444
• PubChem CID: 2776012

CALCULATED PROPERTIES

• Acid pKa: 9.910579
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.557325
• LogD (pH = 7.4): 2.3812416
• Log P: 2.424264
• Molar Refractivity: 101.0769 cm^3
• Polarizability: 37.650356 Å^3
• Polar Surface Area: 126.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true