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

• ChemBase ID: 84407
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c(cc(nc1C(C)C)CCl)O
• Canonical SMILES: ClCc1cc(O)nc(n1)C(C)C
• InChI: InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
• InChIKey: ZKCAVUYFKJKMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00023251
• PubChem SID: 162071523
• PubChem CID: 2782055

CALCULATED PROPERTIES

• Acid pKa: 12.616044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8651834
• LogD (pH = 7.4): 2.8651845
• Log P: 2.8651872
• Molar Refractivity: 48.1872 cm^3
• Polarizability: 18.294336 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true