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

• ChemBase ID: 227965
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(Nc2ccc(C(=O)NCC(C)C)cc2)ncccn1
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)Nc1ncccn1)C
• InChI: InChI=1S/C15H18N4O/c1-11(2)10-18-14(20)12-4-6-13(7-5-12)19-15-16-8-3-9-17-15/h3-9,11H,10H2,1-2H3,(H,18,20)(H,16,17,19)
• InChIKey: PAOPQWCHTXASQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283875
• PubChem CID: 71755085

CALCULATED PROPERTIES

• Acid pKa: 12.595696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4868608
• LogD (pH = 7.4): 2.4870615
• Log P: 2.4870667
• Molar Refractivity: 78.8738 cm^3
• Polarizability: 29.464514 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds