5,6-dimethyl-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 92100
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(nc(c(c1C)C)O)c1ccccn1
• Canonical SMILES: Cc1nc(nc(c1C)O)c1ccccn1
• InChI: InChI=1S/C11H11N3O/c1-7-8(2)13-10(14-11(7)15)9-5-3-4-6-12-9/h3-6H,1-2H3,(H,13,14,15)
• InChIKey: RVSHHTOLEDONMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5,6-dimethyl-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5,6-Dimethyl-4-hydroxy-2-(pyridin-2-yl)pyrimidine; 5,6-dimethyl-2-(pyridin-2-yl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00269287
• PubChem SID: 162078798
• PubChem CID: 2736252

CALCULATED PROPERTIES

• Acid pKa: 12.876396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5988154
• LogD (pH = 7.4): 2.5988655
• Log P: 2.5988677
• Molar Refractivity: 67.5316 cm^3
• Polarizability: 22.059246 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.004

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%