N-[2-(1H-imidazol-4-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide

• ChemBase ID: 227321
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(Nc2ccc(C(=O)NCCc3nc[nH]c3)cc2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)Nc1ncccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N6O/c23-15(18-9-6-14-10-17-11-21-14)12-2-4-13(5-3-12)22-16-19-7-1-8-20-16/h1-5,7-8,10-11H,6,9H2,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: QGVARCQLXBTKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(pyrimidin-2-ylamino)benzamide

Database IDs

• PubChem SID: 164283231
• PubChem CID: 71754450

CALCULATED PROPERTIES

• Acid pKa: 12.477791
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37794793
• LogD (pH = 7.4): 1.1152196
• Log P: 1.1672513
• Molar Refractivity: 86.8742 cm^3
• Polarizability: 32.201427 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds