5-methyl-4-(piperidin-4-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62960
• Molecular Formular: C10H18Cl2N4
• Molecular Mass: 265.18272
• Monoisotopic Mass: 264.09085196
• SMILES: n1c(c(cnc1N)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cnc(nc1C1CCNCC1)N.Cl.Cl
• InChI: InChI=1S/C10H16N4.2ClH/c1-7-6-13-10(11)14-9(7)8-2-4-12-5-3-8;;/h6,8,12H,2-5H2,1H3,(H2,11,13,14);2*1H
• InChIKey: HWVMZXBNOZLIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(piperidin-4-yl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 5-methyl-4-(piperidin-4-yl)pyrimidin-2-amine dihydrochloride
• Synonyms: 5-Methyl-4-piperidin-4-yl-pyrimidin-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD21606206
• PubChem SID: 162028699
• PubChem CID: 71298928

CALCULATED PROPERTIES

• Acid pKa: 17.537045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5781615
• LogD (pH = 7.4): -1.8360176
• Log P: 0.64796495
• Molar Refractivity: 57.433 cm^3
• Polarizability: 21.36772 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false