ChemSpider 2D Image | 4-{[5-Methyl-4-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-2-pyrimidinyl]amino}-3-nitrobenzoic acid | C21H26N6O6

4-{[5-Methyl-4-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-2-pyrimidinyl]amino}-3-nitrobenzoic acid

  • Molecular FormulaC21H26N6O6
  • Average mass458.468 Da
  • Monoisotopic mass458.191376 Da
  • ChemSpider ID37998773

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazinecarboxylic acid, 4-[2-[(4-carboxy-2-nitrophenyl)amino]-5-methyl-4-pyrimidinyl]-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
4-{[5-Methyl-4-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-2-pyrimidinyl]amino}-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-{[5-Methyl-4-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-2-pyrimidinyl]amino}-3-nitrobenzoic acid [ACD/IUPAC Name]
Acide 4-{[5-méthyl-4-(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)-2-pyrimidinyl]amino}-3-nitrobenzoïque [French] [ACD/IUPAC Name]
1538605-54-7 [RN]
4-((4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-methylpyrimidin-2-yl)amino)-3-nitrobenzoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 662.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.2±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.69
Polar Surface Area: 154 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 333.1±3.0 cm3

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