N-[2-(4-methoxyphenyl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide

• ChemBase ID: 226589
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(Nc2ccc(C(=O)NCCc3ccc(cc3)OC)cc2)ncccn1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc(cc1)Nc1ncccn1
• InChI: InChI=1S/C20H20N4O2/c1-26-18-9-3-15(4-10-18)11-14-21-19(25)16-5-7-17(8-6-16)24-20-22-12-2-13-23-20/h2-10,12-13H,11,14H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: BSTQSXBENIFTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-4-(pyrimidin-2-ylamino)benzamide

Database IDs

• PubChem SID: 164282499
• PubChem CID: 71753749

CALCULATED PROPERTIES

• Acid pKa: 12.595648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0980217
• LogD (pH = 7.4): 3.0982213
• Log P: 3.0982268
• Molar Refractivity: 100.9604 cm^3
• Polarizability: 37.892216 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds