ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 107613
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: CCOC(=O)c1cnc(SCC)nc1Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)SCC
• InChI: InChI=1S/C9H11ClN2O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3
• InChIKey: LHLXRHNNXBXIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: 5-CARBETHOXY-4-CHLORO-2-ETHYLMERCAPTOPYRIMIDINE

Database IDs

• PubChem SID: 162106119
• PubChem CID: 97413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.794273
• LogD (pH = 7.4): 2.7942753
• Log P: 2.7942753
• Molar Refractivity: 62.864998 cm^3
• Polarizability: 23.600319 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204347

MP Biomedicals Rare Chemical collection