2-(6-chloropyridin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 252696
• Molecular Formular: C13H11ClN4S
• Molecular Mass: 290.77124
• Monoisotopic Mass: 290.03929505
• SMILES: c12c(c(nc(n1)c1cnc(cc1)Cl)N)c(c(s2)C)C
• Canonical SMILES: Clc1ccc(cn1)c1nc(N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C13H11ClN4S/c1-6-7(2)19-13-10(6)11(15)17-12(18-13)8-3-4-9(14)16-5-8/h3-5H,1-2H3,(H2,15,17,18)
• InChIKey: VPEZZXGHQNQLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(6-chloropyridin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD08691119
• PubChem SID: 164308606
• PubChem CID: 16227386

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2448134
• LogD (pH = 7.4): 4.2538404
• Log P: 4.253957
• Molar Refractivity: 90.2467 cm^3
• Polarizability: 30.024628 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%