Analyte Name

(E)-but-2-enedioic acid 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]sulfanyl-1H-pyrimidin-4-one

Molecular Formula

C20 D6 H21 F3 N6 O S . C4 H4 O4

Molecular Weight

578.637

Accurate Mass

578.241

SMILES

[2H]C([2H])(SC1=NC(=O)C=CN1)C([2H])([2H])C([2H])([2H])N2CCN(CC2)c3cc(nc(n3)C(C)(C)C)C(F)(F)F.OC(=O)\C=C\C(=O)O

InChI

InChI=1S/C20H27F3N6OS.C4H4O4/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18;5-3(6)1-2-4(7)8/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1+/i4D2,7D2,12D2;

IUPAC

(E)-but-2-enedioic acid;2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]sulfanyl-1H-pyrimidin-4-one

Unlabelled CAS Number

220519-07-3

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat