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

• ChemBase ID: 246500
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c12c(c(nc(n1)c1ccccc1)Cl)c(c(s2)C)C
• Canonical SMILES: Clc1nc(nc2c1c(C)c(s2)C)c1ccccc1
• InChI: InChI=1S/C14H11ClN2S/c1-8-9(2)18-14-11(8)12(15)16-13(17-14)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: FEPVLPABTTUIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83548-60-1
• MDL Number: MFCD06660832
• PubChem SID: 164302410
• PubChem CID: 4961951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.64206
• LogD (pH = 7.4): 5.6420617
• Log P: 5.6420617
• Molar Refractivity: 87.3897 cm^3
• Polarizability: 29.79221 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 4.663

Product Information

• Purity: 95%