1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine

• ChemBase ID: 239101
• Molecular Formular: C15H20ClN3S
• Molecular Mass: 309.8574
• Monoisotopic Mass: 309.10664634
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H20ClN3S/c1-9-4-6-19(7-5-9)8-12-17-14(16)13-10(2)11(3)20-15(13)18-12/h9H,4-8H2,1-3H3
• InChIKey: RJVGAHBYZTUEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine
• IUPAC Traditional name: 1-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine
• Synonyms: 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06364992
• PubChem SID: 164295011
• PubChem CID: 2566108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.156886
• LogD (pH = 7.4): 4.774535
• Log P: 4.7923293
• Molar Refractivity: 86.7226 cm^3
• Polarizability: 33.207394 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 4.111

Product Information

• Purity: 95%