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

• ChemBase ID: 62311
• Molecular Formular: C11H19Cl2N3O
• Molecular Mass: 280.19406
• Monoisotopic Mass: 279.0905176
• SMILES: n1c(cc(nc1C)C1(CCNCC1)C)O.Cl.Cl
• Canonical SMILES: Oc1nc(C)nc(c1)C1(C)CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-8-13-9(7-10(15)14-8)11(2)3-5-12-6-4-11;;/h7,12H,3-6H2,1-2H3,(H,13,14,15);2*1H
• InChIKey: VXYUORCBUNUVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605903
• PubChem SID: 162028050
• PubChem CID: 71298652

CALCULATED PROPERTIES

• Acid pKa: 13.424647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6221145
• LogD (pH = 7.4): -0.73982805
• Log P: 1.7085189
• Molar Refractivity: 59.1652 cm^3
• Polarizability: 22.678051 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