ChemSpider 2D Image | 5-(4-Butoxybenzyl)-1,3-dimethyl-5-[(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 | C29H36N4O5

5-(4-Butoxybenzyl)-1,3-dimethyl-5-[(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 FormulaC29H36N4O5
  • Average mass520.620 Da
  • Monoisotopic mass520.268555 Da
  • ChemSpider ID2654216

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-5-[(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]
2,4,6(1H,3H,5H)-pyrimidinetrione, 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl]-
5-(4-Butoxybenzyl)-1,3-dimethyl-5-[(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-(4-Butoxybenzyl)-1,3-diméthyl-5-[(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-(4-Butoxybenzyl)-1,3-dimethyl-5-[(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]
5-(4-Butoxybenzyl)-1,3-dimethyl-5-{[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}pyrimidine-2,4,6(1H,3H,5H)-trione
1212447-78-3 [RN]
5-(4-Butoxy-benzyl)-1,3-dimethyl-5-(8-oxo-1,5,6,8-tetrahydro-2H,4H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3-ylmethyl)-pyrimidine-2,4,6-trione
5-(4-butoxybenzyl)-1,3-dimethyl-5-{[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}pyrimidine-2,4,6(1H,3H,5H)-trione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.0±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 51.63
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 30.67
ACD/KOC (pH 7.4): 393.44
Polar Surface Area: 90 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 395.9±5.0 cm3

Click to predict properties on the Chemicalize site


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