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

• ChemBase ID: 232927
• Molecular Formular: C14H18ClN3S
• Molecular Mass: 295.83082
• Monoisotopic Mass: 295.09099627
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN1CCCCC1
• Canonical SMILES: Clc1nc(CN2CCCCC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18ClN3S/c1-9-10(2)19-14-12(9)13(15)16-11(17-14)8-18-6-4-3-5-7-18/h3-8H2,1-2H3
• InChIKey: NPGUYIWHZCFXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632067
• PubChem SID: 164288837
• PubChem CID: 2412397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.000189
• LogD (pH = 7.4): 4.4733305
• Log P: 4.4843984
• Molar Refractivity: 82.174 cm^3
• Polarizability: 31.368185 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): 3.592

Product Information

• Purity: 95%