1-({2,3-dicyanoimidazo[1,2-a]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

• ChemBase ID: 266888
• Molecular Formular: C11H8N6OS
• Molecular Mass: 272.28582
• Monoisotopic Mass: 272.04802991
• SMILES: c12n(c(c(n1)C#N)C#N)cc(SC(=O)N(C)C)cn2
• Canonical SMILES: CN(C(=O)Sc1cnc2n(c1)c(C#N)c(n2)C#N)C
• InChI: InChI=1S/C11H8N6OS/c1-16(2)11(18)19-7-5-14-10-15-8(3-12)9(4-13)17(10)6-7/h5-6H,1-2H3
• InChIKey: LHMSUKNOMNFOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2,3-dicyanoimidazo[1,2-a]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• IUPAC Traditional name: 1-({2,3-dicyanoimidazo[1,2-a]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• Synonyms: 1-({2,3-dicyanoimidazo[1,2-a]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD16040086
• PubChem SID: 164322798
• PubChem CID: 47002862

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.020960808
• LogD (pH = 7.4): 0.020960812
• Log P: 0.020960812
• Molar Refractivity: 71.7841 cm^3
• Polarizability: 25.968008 Å^3
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -0.825

Product Information

• Purity: 95%