2-(4-ethylphenyl)-5-propylpyrimidine

• ChemBase ID: 296444
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: CCCc1cnc(nc1)c1ccc(cc1)CC
• Canonical SMILES: CCCc1cnc(nc1)c1ccc(cc1)CC
• InChI: InChI=1S/C15H18N2/c1-3-5-13-10-16-15(17-11-13)14-8-6-12(4-2)7-9-14/h6-11H,3-5H2,1-2H3
• InChIKey: BGEYOSFUJVDPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-5-propylpyrimidine
• IUPAC Traditional name: 2-(4-ethylphenyl)-5-propylpyrimidine
• Synonyms: 5-n-Propyl-2-pyrimidinethiol; 2-(4-Ethylphenyl)-5-n-propylpyrimidine; 2-(4-乙基苯基)-5-正丙基嘧啶

Database IDs

• CAS Number: 98495-11-5
• MDL Number: MFCD00799380
• PubChem SID: 180681975
• PubChem CID: 14534028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.65834
• LogD (pH = 7.4): 4.658393
• Log P: 4.658394
• Molar Refractivity: 82.0188 cm^3
• Polarizability: 27.930481 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%