2-chloro-4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine

• ChemBase ID: 164294
• Molecular Formular: C13H8ClFN2S
• Molecular Mass: 278.7324232
• Monoisotopic Mass: 278.00807517
• SMILES: c1c(sc2c1c(nc(n2)Cl)c1ccccc1F)C
• Canonical SMILES: Clc1nc2sc(cc2c(n1)c1ccccc1F)C
• InChI: InChI=1S/C13H8ClFN2S/c1-7-6-9-11(8-4-2-3-5-10(8)15)16-13(14)17-12(9)18-7/h2-6H,1H3
• InChIKey: CLDGMBWFNNEERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 2-chloro-4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
• Synonyms: 2-Chloro-4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 99499-25-9
• PubChem SID: 162258429
• PubChem CID: 29975967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0234113
• LogD (pH = 7.4): 5.0234113
• Log P: 5.0234113
• Molar Refractivity: 71.5505 cm^3
• Polarizability: 28.424782 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Ethyl Acetate; Methanol
• Apperance: Beige Solid

DETAILS

Toronto Research Chemicals - C366430

Thieno[2,3-d]pyrimidine derivative.