4-chloro-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 266300
• Molecular Formular: C14H11ClN2OS
• Molecular Mass: 290.76794
• Monoisotopic Mass: 290.02806166
• SMILES: c12c(nc(nc1Cl)COC)scc2c1ccccc1
• Canonical SMILES: COCc1nc(Cl)c2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C14H11ClN2OS/c1-18-7-11-16-13(15)12-10(8-19-14(12)17-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: LGEYDTOXPHBQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD12876861
• PubChem SID: 164322210
• PubChem CID: 47002660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.052896
• LogD (pH = 7.4): 4.052896
• Log P: 4.052896
• Molar Refractivity: 78.0951 cm^3
• Polarizability: 31.323557 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%