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

• ChemBase ID: 123048
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)C)Cl
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc(c2)c1ccccc1
• InChI: InChI=1S/C13H9ClN2S/c1-8-15-12(14)10-7-11(17-13(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: BPICMBSKTMUFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine; 4-Chloro-2-methyl-6-phenyl-thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD02329485
• PubChem SID: 162217401
• PubChem CID: 704026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1845794
• LogD (pH = 7.4): 4.1845956
• Log P: 4.184596
• Molar Refractivity: 71.4258 cm^3
• Polarizability: 28.722656 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.214

Product Information

• Purity: 95%