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

• ChemBase ID: 234002
• Molecular Formular: C13H18ClN3S
• Molecular Mass: 283.82012
• Monoisotopic Mass: 283.09099627
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN(CC)CC
• Canonical SMILES: CCN(Cc1nc(Cl)c2c(n1)sc(c2C)C)CC
• InChI: InChI=1S/C13H18ClN3S/c1-5-17(6-2)7-10-15-12(14)11-8(3)9(4)18-13(11)16-10/h5-7H2,1-4H3
• InChIKey: FLEUSBXGTSLJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364997
• PubChem SID: 164289912
• PubChem CID: 2566130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0126748
• LogD (pH = 7.4): 4.2787037
• Log P: 4.3886538
• Molar Refractivity: 79.5292 cm^3
• Polarizability: 30.253716 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.457

Product Information

• Purity: 95%