3-{4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 232924
• Molecular Formular: C13H10ClN3S
• Molecular Mass: 275.7566
• Monoisotopic Mass: 275.02839602
• SMILES: c12c(c(nc(n1)c1cnccc1)Cl)c(c(s2)C)C
• Canonical SMILES: Clc1nc(nc2c1c(C)c(s2)C)c1cccnc1
• InChI: InChI=1S/C13H10ClN3S/c1-7-8(2)18-13-10(7)11(14)16-12(17-13)9-4-3-5-15-6-9/h3-6H,1-2H3
• InChIKey: OKMOUSJGXYXWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 3-{4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-chloro-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD05261216
• PubChem SID: 164288834
• PubChem CID: 2427243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.399956
• LogD (pH = 7.4): 4.4081883
• Log P: 4.4082947
• Molar Refractivity: 85.2328 cm^3
• Polarizability: 28.899866 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.245

Product Information

• Purity: 95%