2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 313232
• Molecular Formular: C25H33N7O2
• Molecular Mass: 463.57522
• Monoisotopic Mass: 463.26957333
• SMILES: n1c(ncc(c1NC1CC[C@H](CC1)O)C(=O)NCc1ccc(cc1)n1cncc1)NCCCC
• Canonical SMILES: CCCCNc1ncc(c(n1)NC1CC[C@H](CC1)O)C(=O)NCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)/t19?,21-
• InChIKey: NPVXOWLPOFYACO-QSNACTPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-{[4-(imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: UNC2881

Database IDs

• CAS Number: 1493764-08-1

CALCULATED PROPERTIES

• Acid pKa: 14.02411
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.2945316
• LogD (pH = 7.4): 3.174029
• Log P: 3.2169402
• Molar Refractivity: 146.4628 cm^3
• Polarizability: 50.476505 Å^3
• Polar Surface Area: 116.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base