4,6-dimethoxy-N-methylpyrimidin-2-amine

• ChemBase ID: 11024
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(nc(cc1OC)OC)NC
• Canonical SMILES: CNc1nc(OC)cc(n1)OC
• InChI: InChI=1S/C7H11N3O2/c1-8-7-9-5(11-2)4-6(10-7)12-3/h4H,1-3H3,(H,8,9,10)
• InChIKey: WFTYQAAQDFQSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethoxy-N-methylpyrimidin-2-amine
• Synonyms: (4,6-Dimethoxypyrimidin-2-yl)methylamine

Database IDs

• MDL Number: MFCD00462108
• PubChem SID: 160974331
• PubChem CID: 676475

CALCULATED PROPERTIES

• Acid pKa: 15.706228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0307803
• LogD (pH = 7.4): 1.0742877
• Log P: 1.0748721
• Molar Refractivity: 46.4155 cm^3
• Polarizability: 16.61386 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false