ChemSpider 2D Image | methyl 4-({[3-(2,4-diamino-6-hydroxypyrimidin-5-yl)propyl](5-fluoro-2-nitrophenyl)amino}methyl)benzoate | C22H23FN6O5

methyl 4-({[3-(2,4-diamino-6-hydroxypyrimidin-5-yl)propyl](5-fluoro-2-nitrophenyl)amino}methyl)benzoate

  • Molecular FormulaC22H23FN6O5
  • Average mass470.454 Da
  • Monoisotopic mass470.171387 Da
  • ChemSpider ID23131288

More details:

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

4-({[3-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)propyl](5-fluoro-2-nitrophényl)amino}méthyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-(2,4-diamino-6-hydroxy-5-pyrimidinyl)propyl](5-fluoro-2-nitrophenyl)amino]methyl]-, methyl ester [ACD/Index Name]
methyl 4-({[3-(2,4-diamino-6-hydroxypyrimidin-5-yl)propyl](5-fluoro-2-nitrophenyl)amino}methyl)benzoate
Methyl 4-({[3-(2,4-diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)propyl](5-fluoro-2-nitrophenyl)amino}methyl)benzoate [ACD/IUPAC Name]
Methyl-4-({[3-(2,4-diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)propyl](5-fluor-2-nitrophenyl)amino}methyl)benzoat [German] [ACD/IUPAC Name]
4-{[[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propyl]-(5-fluoro-2-nitro-phenyl)-amino]-methyl}-benzoic acid methyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 769.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 419.2±35.7 °C
Index of Refraction: 1.685
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.87
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 173 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 325.2±3.0 cm3

Click to predict properties on the Chemicalize site


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