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

• ChemBase ID: 266061
• Molecular Formular: C15H14ClN3S
• Molecular Mass: 303.80976
• Monoisotopic Mass: 303.05969614
• SMILES: c12c(nc(nc1Cl)CN(C)C)scc2c1ccccc1
• Canonical SMILES: CN(Cc1nc(Cl)c2c(n1)scc2c1ccccc1)C
• InChI: InChI=1S/C15H14ClN3S/c1-19(2)8-12-17-14(16)13-11(9-20-15(13)18-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: PTDBGXVJPZIESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209577
• PubChem SID: 164321971
• PubChem CID: 47002576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3244128
• LogD (pH = 7.4): 4.1408896
• Log P: 4.1728296
• Molar Refractivity: 85.0707 cm^3
• Polarizability: 34.013485 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.339

Product Information

• Purity: 95%