4-methyl-2-(piperidin-4-yl)pyrimidine dihydrochloride

• ChemBase ID: 62336
• Molecular Formular: C10H17Cl2N3
• Molecular Mass: 250.16808
• Monoisotopic Mass: 249.07995292
• SMILES: c1(nc(ccn1)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccnc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH/c1-8-2-7-12-10(13-8)9-3-5-11-6-4-9;;/h2,7,9,11H,3-6H2,1H3;2*1H
• InChIKey: XHVWITFBDYVTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605926
• PubChem SID: 162028075
• PubChem CID: 71298676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5571826
• LogD (pH = 7.4): -1.6583455
• Log P: 0.7716802
• Molar Refractivity: 52.3698 cm^3
• Polarizability: 20.230137 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false