2-methyl-6-(piperidin-2-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62320
• Molecular Formular: C10H17Cl2N3O
• Molecular Mass: 266.16748
• Monoisotopic Mass: 265.07486754
• SMILES: n1c(cc(nc1C)C1NCCCC1)O.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-7-12-9(6-10(14)13-7)8-4-2-3-5-11-8;;/h6,8,11H,2-5H2,1H3,(H,12,13,14);2*1H
• InChIKey: JTFFDTNCTMTMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-2-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 2-methyl-6-(piperidin-2-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 2-Methyl-6-piperidin-2-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621922
• PubChem SID: 162028059
• PubChem CID: 71298660

CALCULATED PROPERTIES

• Acid pKa: 12.649604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73320025
• LogD (pH = 7.4): 0.9927354
• Log P: 1.5548073
• Molar Refractivity: 54.2542 cm^3
• Polarizability: 20.913816 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false