N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-[(pyrimidin-2-yl)amino]benzamide

• ChemBase ID: 226607
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(Nc2ccc(C(=O)NCC3(c4ccc(cc4)OC)CCOCC3)cc2)ncccn1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc(cc1)Nc1ncccn1
• InChI: InChI=1S/C24H26N4O3/c1-30-21-9-5-19(6-10-21)24(11-15-31-16-12-24)17-27-22(29)18-3-7-20(8-4-18)28-23-25-13-2-14-26-23/h2-10,13-14H,11-12,15-17H2,1H3,(H,27,29)(H,25,26,28)
• InChIKey: HOTCRQAOWGTNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-[(pyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(pyrimidin-2-ylamino)benzamide

Database IDs

• PubChem SID: 164282517
• PubChem CID: 71753767

CALCULATED PROPERTIES

• Acid pKa: 12.595254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0184782
• LogD (pH = 7.4): 3.0186787
• Log P: 3.018684
• Molar Refractivity: 119.3794 cm^3
• Polarizability: 45.22398 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds