4-(dimethoxymethyl)-5-methylpyrimidin-2-amine

• ChemBase ID: 71956
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1nc(nc(c1C)C(OC)OC)N
• Canonical SMILES: COC(c1nc(N)ncc1C)OC
• InChI: InChI=1S/C8H13N3O2/c1-5-4-10-8(9)11-6(5)7(12-2)13-3/h4,7H,1-3H3,(H2,9,10,11)
• InChIKey: RALAQWRMEBNUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxymethyl)-5-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(dimethoxymethyl)-5-methylpyrimidin-2-amine
• Synonyms: 4-(Dimethoxymethyl)-5-methylpyrimidin-2-amine

Database IDs

• PubChem SID: 162104026
• PubChem CID: 56763775

CALCULATED PROPERTIES

• Acid pKa: 17.149075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7234948
• LogD (pH = 7.4): 0.72463775
• Log P: 0.72465235
• Molar Refractivity: 49.4044 cm^3
• Polarizability: 18.387304 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT