ChemSpider 2D Image | Methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-({3-[4-(2-pyridinyl)-1-piperidinyl]propyl}carbamoyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C28H33F2N5O5

Methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-({3-[4-(2-pyridinyl)-1-piperidinyl]propyl}carbamoyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC28H33F2N5O5
  • Average mass557.589 Da
  • Monoisotopic mass557.244995 Da
  • ChemSpider ID8050671
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-(3,4-Difluorophényl)-6-(méthoxyméthyl)-2-oxo-3-({3-[4-(2-pyridinyl)-1-pipéridinyl]propyl}carbamoyl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
200050-59-5 [RN]
5-Pyrimidinecarboxylic acid, 6-(3,4-difluorophenyl)-1,2,3,6-tetrahydro-4-(methoxymethyl)-2-oxo-1-[[[3-[4-(2-pyridinyl)-1-piperidinyl]propyl]amino]carbonyl]-, methyl ester, (6S)- [ACD/Index Name]
Methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-({3-[4-(2-pyridinyl)-1-piperidinyl]propyl}carbamoyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-({3-[4-(pyridin-2-yl)piperidin-1-yl]propyl}carbamoyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Methyl-(4S)-4-(3,4-difluorphenyl)-6-(methoxymethyl)-2-oxo-3-({3-[4-(2-pyridinyl)-1-piperidinyl]propyl}carbamoyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
(S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-3-[3-(3'',4'',5'',6''-tetrahydro-2''H-[2,4'']bipyridinyl-1''-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CHEMBL182998
L-771688
MFCD31544398

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

IW9MH6LGKH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.557
    Molar Refractivity: 140.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.09
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 5.06
    ACD/KOC (pH 7.4): 57.80
    Polar Surface Area: 113 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 437.5±3.0 cm3

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