methyl(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 72043
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1cnccc1CNC
• Canonical SMILES: CNCc1ccncn1
• InChI: InChI=1S/C6H9N3/c1-7-4-6-2-3-8-5-9-6/h2-3,5,7H,4H2,1H3
• InChIKey: DFDIROLDLLFVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: methyl(pyrimidin-4-ylmethyl)amine
• Synonyms: N-Methyl-1-pyrimidin-4-ylmethanamine

Database IDs

• CAS Number: 179873-38-2
• MDL Number: MFCD08669779
• PubChem SID: 162037272
• PubChem CID: 22929649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8762105
• LogD (pH = 7.4): -1.1448585
• Log P: -0.31044382
• Molar Refractivity: 35.4481 cm^3
• Polarizability: 13.742496 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT