6-chloro-N-ethyl-2-phenylpyrimidin-4-amine

• ChemBase ID: 42889
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c1(nc(cc(n1)Cl)NCC)c1ccccc1
• Canonical SMILES: CCNc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C12H12ClN3/c1-2-14-11-8-10(13)15-12(16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
• InChIKey: NMSYTXBYOPLTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-2-phenylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-ethyl-2-phenylpyrimidin-4-amine
• Synonyms: N-(6-Chloro-2-phenyl-4-pyrimidinyl)-N-ethylamine

Database IDs

• CAS Number: 26871-14-7
• MDL Number: MFCD09972213
• PubChem SID: 162047652
• PubChem CID: 22163041

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7856119
• LogD (pH = 7.4): 3.7883866
• Log P: 3.788422
• Molar Refractivity: 79.2554 cm^3
• Polarizability: 25.564598 Å^3
• Polar Surface Area: 37.81 Å^2

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%