N-methyl-6-(piperidin-3-ylmethyl)pyrimidin-4-amine hydrochloride

• ChemBase ID: 62146
• Molecular Formular: C11H19ClN4
• Molecular Mass: 242.74836
• Monoisotopic Mass: 242.12982431
• SMILES: n1c(cc(nc1)CC1CNCCC1)NC.Cl
• Canonical SMILES: CNc1ncnc(c1)CC1CCCNC1.Cl
• InChI: InChI=1S/C11H18N4.ClH/c1-12-11-6-10(14-8-15-11)5-9-3-2-4-13-7-9;/h6,8-9,13H,2-5,7H2,1H3,(H,12,14,15);1H
• InChIKey: BEZLYSSPBMEVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(piperidin-3-ylmethyl)pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: N-methyl-6-(piperidin-3-ylmethyl)pyrimidin-4-amine hydrochloride
• Synonyms: Methyl-(6-piperidin-3-ylmethyl-pyrimidin-4-yl)-amine hydrochloride

Database IDs

• MDL Number: MFCD21605799
• PubChem SID: 162027885
• PubChem CID: 71298553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6274216
• LogD (pH = 7.4): -1.9796298
• Log P: 0.61847436
• Molar Refractivity: 62.7508 cm^3
• Polarizability: 23.282461 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false