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

• ChemBase ID: 62309
• Molecular Formular: C10H17Cl2N3O
• Molecular Mass: 266.16748
• Monoisotopic Mass: 265.07486754
• SMILES: n1c(nc(cc1O)C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cc1cc(O)nc(n1)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-7-6-9(14)13-10(12-7)8-4-2-3-5-11-8;;/h6,8,11H,2-5H2,1H3,(H,12,13,14);2*1H
• InChIKey: UXZKWOUFHKELJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605901
• PubChem SID: 162028048
• PubChem CID: 71298650

CALCULATED PROPERTIES

• Acid pKa: 12.589919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.041766677
• LogD (pH = 7.4): 1.4076602
• Log P: 1.5548073
• Molar Refractivity: 54.2542 cm^3
• Polarizability: 20.9136 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