methyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride

• ChemBase ID: 55592
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1c(nccc1CNC)C.Cl.Cl
• Canonical SMILES: CNCc1ccnc(n1)C.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-6-9-4-3-7(10-6)5-8-2;;/h3-4,8H,5H2,1-2H3;2*1H
• InChIKey: XMGXVAKFYXGSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(2-methylpyrimidin-4-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071330
• PubChem SID: 162060355
• PubChem CID: 56773640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3907204
• LogD (pH = 7.4): -0.6375145
• Log P: 0.23785834
• Molar Refractivity: 40.0725 cm^3
• Polarizability: 15.508184 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false