4-chloro-2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 232926
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c12c(sc(c2c2ccccc2)C)nc(nc1Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc(c2c1ccccc1)C
• InChI: InChI=1S/C14H11ClN2S/c1-8-11(10-6-4-3-5-7-10)12-13(15)16-9(2)17-14(12)18-8/h3-7H,1-2H3
• InChIKey: KOKDVYOMPISXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06342796
• PubChem SID: 164288836
• PubChem CID: 2081046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.955855
• LogD (pH = 7.4): 4.955869
• Log P: 4.9558697
• Molar Refractivity: 76.698 cm^3
• Polarizability: 30.480228 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 4.203

Product Information

• Purity: 95%