2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol

• ChemBase ID: 86630
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: n1c(cc(nc1COc1ccc(cc1)C(C)(C)C)CCl)O
• Canonical SMILES: ClCc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1)O
• InChI: InChI=1S/C16H19ClN2O2/c1-16(2,3)11-4-6-13(7-5-11)21-10-14-18-12(9-17)8-15(20)19-14/h4-8H,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: FQWDHQHWYLWETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol
• Synonyms: 2-{[4-(tert-butyl)phenoxy]methyl}-6-(chloromethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00221196
• PubChem SID: 162073746
• PubChem CID: 2799664

CALCULATED PROPERTIES

• Acid pKa: 12.24107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7568555
• LogD (pH = 7.4): 4.7568493
• Log P: 4.7568555
• Molar Refractivity: 83.6138 cm^3
• Polarizability: 32.206177 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true