2-chloro-N-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine

• ChemBase ID: 31582
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1c(cc(nc1Cl)C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-3-18-11-6-4-10(5-7-11)16-12-8-9(2)15-13(14)17-12/h4-8H,3H2,1-2H3,(H,15,16,17)
• InChIKey: WEQPCURLPLMTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine
• Synonyms: (2-Chloro-6-methyl-pyrimidin-4-yl)-(4-ethoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD08898733
• PubChem SID: 160994889
• PubChem CID: 18524142

CALCULATED PROPERTIES

• Acid pKa: 16.496956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3226871
• LogD (pH = 7.4): 3.3231697
• Log P: 3.323176
• Molar Refractivity: 72.8239 cm^3
• Polarizability: 27.39336 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false