(5-methylpyrimidin-4-yl)methanamine

• ChemBase ID: 174278
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c1ncc(c(n1)CN)C
• Canonical SMILES: NCc1ncncc1C
• InChI: InChI=1S/C6H9N3/c1-5-3-8-4-9-6(5)2-7/h3-4H,2,7H2,1H3
• InChIKey: PAVXCLUNTMWIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylpyrimidin-4-yl)methanamine
• IUPAC Traditional name: (5-methylpyrimidin-4-yl)methanamine
• Synonyms: 5-Methyl-4-pyrimidinemethanamine

Database IDs

• CAS Number: 75985-23-8
• PubChem SID: 164230188
• PubChem CID: 20483585

CALCULATED PROPERTIES

• Polarizability: 13.666326 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8911145
• LogD (pH = 7.4): -1.2677993
• Log P: -0.22960283
• Molar Refractivity: 35.7147 cm^3

DETAILS

Toronto Research Chemicals - M326315

An intermediate in the preparation of pyridazinone derivatives as P2X7 receptor inhibitors use in the treatment of rheumatoid arthritis.