6-methyl-2-(thiophen-3-yl)pyrimidin-4-ol

• ChemBase ID: 272661
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(nc(cc(n1)C)O)c1cscc1
• Canonical SMILES: Cc1cc(O)nc(n1)c1ccsc1
• InChI: InChI=1S/C9H8N2OS/c1-6-4-8(12)11-9(10-6)7-2-3-13-5-7/h2-5H,1H3,(H,10,11,12)
• InChIKey: GRVRNACSIJRVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(thiophen-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-(thiophen-3-yl)pyrimidin-4-ol
• Synonyms: 6-methyl-2-(thiophen-3-yl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD12033003
• PubChem SID: 164328571
• PubChem CID: 43557166

CALCULATED PROPERTIES

• Acid pKa: 12.563016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6831985
• LogD (pH = 7.4): 2.6832123
• Log P: 2.6832154
• Molar Refractivity: 62.1251 cm^3
• Polarizability: 19.854792 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%