2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride

• ChemBase ID: 62313
• Molecular Formular: C11H19Cl2N3
• Molecular Mass: 264.19466
• Monoisotopic Mass: 263.09560298
• SMILES: n1c(C2(CNCCC2)C)ccnc1C.Cl.Cl
• Canonical SMILES: Cc1nccc(n1)C1(C)CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H17N3.2ClH/c1-9-13-7-4-10(14-9)11(2)5-3-6-12-8-11;;/h4,7,12H,3,5-6,8H2,1-2H3;2*1H
• InChIKey: ITVYYNTVCJSLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride
• Synonyms: 2-Methyl-4-(3-methyl-piperidin-3-yl)-pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21605905
• PubChem SID: 162028052
• PubChem CID: 71298654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7851874
• LogD (pH = 7.4): -0.64817667
• Log P: 1.507534
• Molar Refractivity: 56.7168 cm^3
• Polarizability: 22.07267 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