methyl 4,6-dichloropyrimidine-2-carboxylate

• ChemBase ID: 180375
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1(nc(cc(n1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-9-3(7)2-4(8)10-5/h2H,1H3
• InChIKey: PQIIRUIULSNZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloropyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloropyrimidine-2-carboxylate
• Synonyms: Methyl 4,6-dichloropyrimidine-2-carboxylate

Database IDs

• CAS Number: 811450-22-3
• PubChem SID: 164236285
• PubChem CID: 53421329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.111753
• LogD (pH = 7.4): 2.111753
• Log P: 2.111753
• Molar Refractivity: 46.1407 cm^3
• Polarizability: 17.097637 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true