1-{imidazo[1,2-a]pyrimidin-6-ylsulfanyl}-N,N-dimethylformamide

• ChemBase ID: 266889
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: c12n(cc(SC(=O)N(C)C)cn1)ccn2
• Canonical SMILES: O=C(N(C)C)Sc1cnc2n(c1)ccn2
• InChI: InChI=1S/C9H10N4OS/c1-12(2)9(14)15-7-5-11-8-10-3-4-13(8)6-7/h3-6H,1-2H3
• InChIKey: AHHWVTAVWDCZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyrimidin-6-ylsulfanyl}-N,N-dimethylformamide
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyrimidin-6-ylsulfanyl}-N,N-dimethylformamide
• Synonyms: 1-{imidazo[1,2-a]pyrimidin-6-ylsulfanyl}-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD16040087
• PubChem SID: 164322799
• PubChem CID: 47002863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -9.719214E-5
• LogD (pH = 7.4): 0.002878868
• Log P: 0.0029169847
• Molar Refractivity: 60.8354 cm^3
• Polarizability: 22.240421 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.032

Product Information

• Purity: 95%