2-({4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)pyridine

• ChemBase ID: 234286
• Molecular Formular: C18H12ClN3S
• Molecular Mass: 337.82598
• Monoisotopic Mass: 337.04404608
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)Cc1ncccc1)Cl
• Canonical SMILES: Clc1nc(Cc2ccccn2)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C18H12ClN3S/c19-17-14-11-15(12-6-2-1-3-7-12)23-18(14)22-16(21-17)10-13-8-4-5-9-20-13/h1-9,11H,10H2
• InChIKey: DYUROHZXAFNAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)pyridine
• IUPAC Traditional name: 2-({4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)pyridine
• Synonyms: 4-chloro-6-phenyl-2-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660711
• PubChem SID: 164290196
• PubChem CID: 3325362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1280465
• LogD (pH = 7.4): 5.1438537
• Log P: 5.144059
• Molar Refractivity: 93.6188 cm^3
• Polarizability: 37.423088 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%