4-(4-methoxyphenoxy)-6-methylpyrimidin-2-amine

• ChemBase ID: 74603
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(cc(nc1N)C)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1cc(C)nc(n1)N
• InChI: InChI=1S/C12H13N3O2/c1-8-7-11(15-12(13)14-8)17-10-5-3-9(16-2)4-6-10/h3-7H,1-2H3,(H2,13,14,15)
• InChIKey: SLTWEZDKMKRHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenoxy)-6-methylpyrimidin-2-amine
• Synonyms: 6-(4-Methoxyphenoxy)-4-methylpyrimidine-2-ylamine; 2-Amino-6-(4-methoxyphenoxy)-4-methylpyrimidine

Database IDs

• MDL Number: MFCD00245839
• PubChem SID: 162039522
• PubChem CID: 2737724

CALCULATED PROPERTIES

• Acid pKa: 16.260372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8095866
• LogD (pH = 7.4): 1.9656262
• Log P: 1.9680392
• Molar Refractivity: 64.9777 cm^3
• Polarizability: 24.295042 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant