1-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine

• ChemBase ID: 234004
• Molecular Formular: C19H20ClN3S
• Molecular Mass: 357.9002
• Monoisotopic Mass: 357.10664634
• SMILES: c12c(nc(nc1Cl)CN1CCC(CC1)C)scc2c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nc(Cl)c2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C19H20ClN3S/c1-13-7-9-23(10-8-13)11-16-21-18(20)17-15(12-24-19(17)22-16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: OZMDUGZAUOMGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine
• IUPAC Traditional name: 1-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine
• Synonyms: 4-chloro-2-[(4-methylpiperidin-1-yl)methyl]-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06655026
• PubChem SID: 164289914
• PubChem CID: 3865182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6494718
• LogD (pH = 7.4): 5.258737
• Log P: 5.276073
• Molar Refractivity: 101.7613 cm^3
• Polarizability: 40.65817 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 5.051

Product Information

• Purity: 95%