1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-nitro-1H-imidazole

• ChemBase ID: 267297
• Molecular Formular: C12H10ClN5O2S
• Molecular Mass: 323.7581
• Monoisotopic Mass: 323.02437327
• SMILES: c1([N+](=O)[O-])ncn(c1)Cc1nc2c(c(n1)Cl)c(c(s2)C)C
• Canonical SMILES: Clc1nc(Cn2cnc(c2)[N+](=O)[O-])nc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H10ClN5O2S/c1-6-7(2)21-12-10(6)11(13)15-8(16-12)3-17-4-9(14-5-17)18(19)20/h4-5H,3H2,1-2H3
• InChIKey: XUNOWCWFXGLZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-nitroimidazole
• Synonyms: 1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD13656497
• PubChem SID: 164323207
• PubChem CID: 43329280

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.115009
• LogD (pH = 7.4): 4.115011
• Log P: 4.115011
• Molar Refractivity: 81.5916 cm^3
• Polarizability: 29.723377 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%