ChemSpider 2D Image | 1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-{4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluoromethyl)phenyl}urea | C27H26ClF3N6O3

1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-{4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluoromethyl)phenyl}urea

  • Molecular FormulaC27H26ClF3N6O3
  • Average mass574.982 Da
  • Monoisotopic mass574.170715 Da
  • ChemSpider ID26350773

More details:






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

1-{2-Chlor-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-{4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluormethyl)phenyl}harnstoff [German] [ACD/IUPAC Name]
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-{4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluoromethyl)phenyl}urea [ACD/IUPAC Name]
1-{2-Chloro-4-[(5-méthyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phényl}-3-{4-[(1-méthyl-4-pipéridinyl)oxy]-3-(trifluorométhyl)phényl}urée [French] [ACD/IUPAC Name]
Urea, N-[2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-N'-[4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluoromethyl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 604.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 142.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 18.66
ACD/KOC (pH 5.5): 50.07
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1138.82
ACD/KOC (pH 7.4): 3056.81
Polar Surface Area: 94 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 396.2±7.0 cm3

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