1-(2-methylpyrimidin-5-yl)ethan-1-amine

• ChemBase ID: 174246
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(cnc(nc1)C)C(N)C
• Canonical SMILES: Cc1ncc(cn1)C(N)C
• InChI: InChI=1S/C7H11N3/c1-5(8)7-3-9-6(2)10-4-7/h3-5H,8H2,1-2H3
• InChIKey: SIJDBWQOOLPSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyrimidin-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methylpyrimidin-5-yl)ethanamine
• Synonyms: α,2-Dimethyl-5-pyrimidinemethanamine; 1-(2-Methylpyrimidin-5-yl)ethanamine

Database IDs

• CAS Number: 1071435-99-8
• PubChem SID: 164230156
• PubChem CID: 55283831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.976336
• LogD (pH = 7.4): -1.6317598
• Log P: 0.09734144
• Molar Refractivity: 40.2389 cm^3
• Polarizability: 15.50727 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326205

A pyrimidine derivative used in the preparation of heterocyclic analgesic compounds.