6-(chloromethyl)-2-(2-chlorophenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 86631
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1c(cc(nc1COc1ccccc1Cl)CCl)O
• Canonical SMILES: ClCc1nc(COc2ccccc2Cl)nc(c1)O
• InChI: InChI=1S/C12H10Cl2N2O2/c13-6-8-5-12(17)16-11(15-8)7-18-10-4-2-1-3-9(10)14/h1-5H,6-7H2,(H,15,16,17)
• InChIKey: NAWZTYRRCKYNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(2-chlorophenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-(2-chlorophenoxymethyl)pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-[(2-chlorophenoxy)methyl]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00221197
• PubChem SID: 162073747
• PubChem CID: 2799667

CALCULATED PROPERTIES

• Acid pKa: 12.241067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.731883
• LogD (pH = 7.4): 3.731877
• Log P: 3.7318833
• Molar Refractivity: 69.7527 cm^3
• Polarizability: 26.88475 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true