4-chloro-5-ethyl-6-methylthieno[2,3-d]pyrimidine

• ChemBase ID: 58622
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: n1cnc(c2c(c(sc12)C)CC)Cl
• Canonical SMILES: CCc1c(C)sc2c1c(Cl)ncn2
• InChI: InChI=1S/C9H9ClN2S/c1-3-6-5(2)13-9-7(6)8(10)11-4-12-9/h4H,3H2,1-2H3
• InChIKey: SDTNZUUFPBXYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-ethyl-6-methylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-ethyl-6-methylthieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-ethyl-6-methylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 439692-90-7
• MDL Number: MFCD10686578
• PubChem SID: 162063385
• PubChem CID: 28064820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.721294
• LogD (pH = 7.4): 3.721295
• Log P: 3.721295
• Molar Refractivity: 56.5796 cm^3
• Polarizability: 21.377447 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false