ChemSpider 2D Image | 5-[3-(Benzyloxy)-4-methoxybenzyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]methyl}-2,4,6(1H,3H,5H)-pyrimidinetrione | C33H36N4O6

5-[3-(Benzyloxy)-4-methoxybenzyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC33H36N4O6
  • Average mass584.662 Da
  • Monoisotopic mass584.263489 Da
  • ChemSpider ID17461121

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-1,3-dimethyl-5-[[(1S,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl]- [ACD/Index Name]
5-[3-(Benzyloxy)-4-methoxybenzyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[3-(Benzyloxy)-4-méthoxybenzyl]-1,3-diméthyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]méthyl}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[3-(Benzyloxy)-4-methoxybenzyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1212489-39-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 757.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.7±35.7 °C
Index of Refraction: 1.670
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 79.34
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.08
ACD/KOC (pH 7.4): 528.53
Polar Surface Area: 100 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 427.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement