2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-(methoxymethyl)pyrimidin-4-ol

• ChemBase ID: 86690
• Molecular Formular: C17H13Cl2N3O3
• Molecular Mass: 378.20942
• Monoisotopic Mass: 377.03339665
• SMILES: n1c(nc(cc1O)COC)c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: COCc1cc(O)nc(n1)c1cc(Cl)nc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H13Cl2N3O3/c1-24-9-12-8-15(23)22-17(20-12)10-6-14(19)21-16(7-10)25-13-4-2-11(18)3-5-13/h2-8H,9H2,1H3,(H,20,22,23)
• InChIKey: CRMADLHIHKMRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-(methoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-(methoxymethyl)pyrimidin-4-ol
• Synonyms: 2-[2-chloro-6-(4-chlorophenoxy)-4-pyridyl]-6-(methoxymethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00221290
• PubChem SID: 162073806
• PubChem CID: 2799886

CALCULATED PROPERTIES

• Acid pKa: 12.424466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9860196
• LogD (pH = 7.4): 4.9860168
• Log P: 4.9860206
• Molar Refractivity: 106.541 cm^3
• Polarizability: 37.077763 Å^3
• Polar Surface Area: 77.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true