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

• ChemBase ID: 232921
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN(C)C
• Canonical SMILES: CN(Cc1nc(Cl)c2c(n1)sc(c2C)C)C
• InChI: InChI=1S/C11H14ClN3S/c1-6-7(2)16-11-9(6)10(12)13-8(14-11)5-15(3)4/h5H2,1-4H3
• InChIKey: SJZKLCRFLKMTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)dimethylamine
• Synonyms: N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N,N-dimethylamine

Database IDs

• MDL Number: MFCD06660678
• PubChem SID: 164288831
• PubChem CID: 3332961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.822972
• LogD (pH = 7.4): 3.6556542
• Log P: 3.6890857
• Molar Refractivity: 70.032 cm^3
• Polarizability: 26.577291 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%