6-(chloromethyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 86622
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1c(nc(cc1O)CCl)c1ncccc1
• Canonical SMILES: ClCc1cc(O)nc(n1)c1ccccn1
• InChI: InChI=1S/C10H8ClN3O/c11-6-7-5-9(15)14-10(13-7)8-3-1-2-4-12-8/h1-5H,6H2,(H,13,14,15)
• InChIKey: PQQSVAZRXLMNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-(2-pyridyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00102680
• PubChem SID: 162073738
• PubChem CID: 20623985

CALCULATED PROPERTIES

• Acid pKa: 12.305681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.676203
• LogD (pH = 7.4): 2.6762354
• Log P: 2.6762414
• Molar Refractivity: 67.2436 cm^3
• Polarizability: 22.206734 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true