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

• ChemBase ID: 227548
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: C(=O)(NC(C)C)c1ccc(Nc2ncccn2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)Nc1ncccn1)C
• InChI: InChI=1S/C14H16N4O/c1-10(2)17-13(19)11-4-6-12(7-5-11)18-14-15-8-3-9-16-14/h3-10H,1-2H3,(H,17,19)(H,15,16,18)
• InChIKey: XEOXEPRSVAHOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283458
• PubChem CID: 71754678

CALCULATED PROPERTIES

• Acid pKa: 12.59377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0159414
• LogD (pH = 7.4): 2.0161414
• Log P: 2.0161467
• Molar Refractivity: 74.297 cm^3
• Polarizability: 27.624163 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds