ethyl 2-(chloromethyl)-6-methylpyrimidine-4-carboxylate

• ChemBase ID: 242409
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: n1c(C(=O)OCC)cc(nc1CCl)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)CCl
• InChI: InChI=1S/C9H11ClN2O2/c1-3-14-9(13)7-4-6(2)11-8(5-10)12-7/h4H,3,5H2,1-2H3
• InChIKey: SUFUMXCNBOXKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-6-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-6-methylpyrimidine-4-carboxylate
• Synonyms: ethyl 2-(chloromethyl)-6-methylpyrimidine-4-carboxylate

Database IDs

• MDL Number: MFCD16988005
• PubChem SID: 164298319
• PubChem CID: 71757013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7249964
• LogD (pH = 7.4): 1.7249976
• Log P: 1.7249976
• Molar Refractivity: 53.0933 cm^3
• Polarizability: 20.32035 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%