2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbaldehyde

• ChemBase ID: 254062
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c12c(c(c(s1)C=O)C)c(nc(n2)C)C
• Canonical SMILES: O=Cc1sc2c(c1C)c(C)nc(n2)C
• InChI: InChI=1S/C10H10N2OS/c1-5-8(4-13)14-10-9(5)6(2)11-7(3)12-10/h4H,1-3H3
• InChIKey: OKENMBBFFPMGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbaldehyde
• Synonyms: 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbaldehyde

Database IDs

• MDL Number: MFCD09413166
• PubChem SID: 164309972
• PubChem CID: 25323868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3496222
• LogD (pH = 7.4): 2.349818
• Log P: 2.3498204
• Molar Refractivity: 56.6402 cm^3
• Polarizability: 21.261038 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%