6-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

• ChemBase ID: 86436
• Molecular Formular: C12H9Cl3N2O
• Molecular Mass: 303.57166
• Monoisotopic Mass: 301.97804596
• SMILES: n1c(cc(nc1Cc1c(cccc1Cl)Cl)CCl)O
• Canonical SMILES: ClCc1nc(nc(c1)O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H9Cl3N2O/c13-6-7-4-12(18)17-11(16-7)5-8-9(14)2-1-3-10(8)15/h1-4H,5-6H2,(H,16,17,18)
• InChIKey: SGBJDXQVWTUNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00177250
• PubChem SID: 162073552
• PubChem CID: 2798902

CALCULATED PROPERTIES

• Acid pKa: 12.563647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.614048
• LogD (pH = 7.4): 4.6140466
• Log P: 4.6140494
• Molar Refractivity: 73.3173 cm^3
• Polarizability: 28.008987 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true