ChemSpider 2D Image | (4R)-6-({4-[(2S)-3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol | C22H25F4N5O3

(4R)-6-({4-[(2S)-3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol

  • Molecular FormulaC22H25F4N5O3
  • Average mass483.459 Da
  • Monoisotopic mass483.189362 Da
  • ChemSpider ID26354054

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-6-({4-[(2S)-3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol [ACD/IUPAC Name]
4-Pyrimidinol, 6-[[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]amino]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1,4-dihydro-, (4R)- [ACD/Index Name]
(4R)-6-({4-[(2S)-3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluor-5-(trifluormethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol [German] [ACD/IUPAC Name]
(4R)-6-({4-[(2S)-3-(Diméthylamino)-2-hydroxypropoxy]phényl}amino)-4-{[2-fluoro-5-(trifluorométhyl)phényl]amino}-1,4-dihydro-4-pyrimidinol [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.8±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 50.42
Polar Surface Area: 101 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 352.1±7.0 cm3

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