ChemSpider 2D Image | N-{2-[5-(4-{(1R)-1-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide | C20H26N6O4S3

N-{2-[5-(4-{(1R)-1-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide

  • Molecular FormulaC20H26N6O4S3
  • Average mass510.653 Da
  • Monoisotopic mass510.117767 Da
  • ChemSpider ID35034994
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Methanesulfonamide, N-[2-[5-[4-[(1R)-1-[(4,6-diamino-2-pyrimidinyl)thio]ethyl]-5-methyl-2-thiazolyl]-2-methoxyphenoxy]ethyl]- [ACD/Index Name]
N-{2-[5-(4-{(1R)-1-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide [ACD/IUPAC Name]
N-{2-[5-(4-{(1R)-1-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]éthyl}-5-méthyl-1,3-thiazol-2-yl)-2-méthoxyphénoxy]éthyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{2-[5-(4-{(1R)-1-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[5-(4-{(1r)-1-[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]ethyl}-5-Methyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
2XN

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 425.2±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 25.78
ACD/KOC (pH 5.5): 323.55
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.95
ACD/KOC (pH 7.4): 451.21
Polar Surface Area: 217 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 81.1±5.0 dyne/cm
Molar Volume: 350.3±5.0 cm3

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