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

• ChemBase ID: 86629
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1c(cc(nc1COc1ccccc1)CCl)O
• Canonical SMILES: ClCc1nc(COc2ccccc2)nc(c1)O
• InChI: InChI=1S/C12H11ClN2O2/c13-7-9-6-12(16)15-11(14-9)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,14,15,16)
• InChIKey: RKKLXVAREGMTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-(phenoxymethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00221195
• PubChem SID: 162073745
• PubChem CID: 5060105

CALCULATED PROPERTIES

• Acid pKa: 12.24107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.167695
• LogD (pH = 7.4): 3.167689
• Log P: 3.1676953
• Molar Refractivity: 64.9479 cm^3
• Polarizability: 24.94315 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true