4-chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 118811
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c12c(c(c(s1)C)c1ccc(cc1)C)c(ncn2)Cl
• Canonical SMILES: Cc1ccc(cc1)c1c(C)sc2c1c(Cl)ncn2
• InChI: InChI=1S/C14H11ClN2S/c1-8-3-5-10(6-4-8)11-9(2)18-14-12(11)13(15)16-7-17-14/h3-7H,1-2H3
• InChIKey: ORWRJFJQHCJLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06253956
• PubChem SID: 162098738
• PubChem CID: 4737834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.92395
• LogD (pH = 7.4): 4.9239516
• Log P: 4.9239516
• Molar Refractivity: 77.1148 cm^3
• Polarizability: 30.4805 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.077

Product Information

• Purity: 95+%