4-chloro-2-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 234005
• Molecular Formular: C19H11Cl2FN2S
• Molecular Mass: 389.2734432
• Monoisotopic Mass: 388.00040294
• SMILES: c12c(nc(nc1Cl)Cc1ccc(Cl)cc1)scc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(Cl)nc(n2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H11Cl2FN2S/c20-13-5-1-11(2-6-13)9-16-23-18(21)17-15(10-25-19(17)24-16)12-3-7-14(22)8-4-12/h1-8,10H,9H2
• InChIKey: PBAJPQGATXHQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660699
• PubChem SID: 164289915
• PubChem CID: 4339587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.79974
• LogD (pH = 7.4): 6.799742
• Log P: 6.799742
• Molar Refractivity: 101.3848 cm^3
• Polarizability: 39.81953 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 6.429

Product Information

• Purity: 95%