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

• ChemBase ID: 232930
• Molecular Formular: C18H18ClN3S
• Molecular Mass: 343.87362
• Monoisotopic Mass: 343.09099627
• SMILES: c12c(nc(nc1Cl)CN1CCCCC1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(CN2CCCCC2)nc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C18H18ClN3S/c19-17-16-14(13-7-3-1-4-8-13)12-23-18(16)21-15(20-17)11-22-9-5-2-6-10-22/h1,3-4,7-8,12H,2,5-6,9-11H2
• InChIKey: WTFPNFUUVJRTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)piperidine
• IUPAC Traditional name: 1-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)piperidine
• Synonyms: 4-chloro-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04627899
• PubChem SID: 164288840
• PubChem CID: 2408990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.49174
• LogD (pH = 7.4): 4.9573646
• Log P: 4.968142
• Molar Refractivity: 97.2127 cm^3
• Polarizability: 38.81312 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%