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

• ChemBase ID: 226458
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(Nc2ccc(C(=O)NCCc3ccccc3)cc2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)Nc1ncccn1)NCCc1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-18(20-14-11-15-5-2-1-3-6-15)16-7-9-17(10-8-16)23-19-21-12-4-13-22-19/h1-10,12-13H,11,14H2,(H,20,24)(H,21,22,23)
• InChIKey: RMPMBGBSWMTJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282368
• PubChem CID: 71753623

CALCULATED PROPERTIES

• Acid pKa: 12.595648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.255693
• LogD (pH = 7.4): 3.2558928
• Log P: 3.255898
• Molar Refractivity: 94.4972 cm^3
• Polarizability: 35.378113 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds