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

• ChemBase ID: 232334
• Molecular Formular: C13H16ClN3S
• Molecular Mass: 281.80424
• Monoisotopic Mass: 281.07534621
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN1CCCC1
• Canonical SMILES: Clc1nc(CN2CCCC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H16ClN3S/c1-8-9(2)18-13-11(8)12(14)15-10(16-13)7-17-5-3-4-6-17/h3-7H2,1-2H3
• InChIKey: OQXIHVZAXNRASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610238
• PubChem SID: 164288244
• PubChem CID: 2451314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.488307
• LogD (pH = 7.4): 4.049286
• Log P: 4.064159
• Molar Refractivity: 77.573 cm^3
• Polarizability: 29.529823 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%