Sodium ion → [4-(4-Methylsulfanyl-phenyl)-pyrimidin-2-yl]-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine

HRID 159755Notes

Reaction equation

HRID 159755 reaction equation
[CH2:66]([OH:67])[CH2:68][CH3:69].[CH3:19][S:20][c:21]1[cH:22][cH:23][c:24]([B:27]([OH:28])[OH:29])[cH:25][cH:26]1.[CH3:30][C:31]([OH:32])([C:33]([CH3:34])([CH3:35])[CH2:36][c:37]1[s:38][c:39](-[c:40]2[cH:41][cH:42][n:43][c:44]([NH:45][CH:46]3[CH2:47][C:48]([CH3:49])([CH3:50])[NH:51][C:52]([CH3:53])([CH3:54])[CH2:55]3)[n:56]2)[cH:57][cH:58]1)[CH3:59].[CH3:70][CH2:71][O:72][C:73]([CH3:74])=[O:75].[Cl:1][c:2]1[n:3][c:4]([NH:8][CH:9]2[CH2:10][C:11]([CH3:17])([CH3:18])[NH:12][C:13]([CH3:15])([CH3:16])[CH2:14]2)[n:5][cH:6][cH:7]1.[Na+:60].[Na+:61].[O-:62][C:63](=[O:64])[O-:65]>>[c:2]1(-[c:24]2[cH:23][cH:22][c:21]([S:20][CH3:19])[cH:26][cH:25]2)[n:3][c:4]([NH:8][CH:9]2[CH2:10][C:11]([CH3:17])([CH3:18])[NH:12][C:13]([CH3:15])([CH3:16])[CH2:14]2)[n:5][cH:6][cH:7]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 10311-PropanolHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 27339594-(Methylthio)phenylboronic acidHCID 114645932,3,3-Trimethyl-4-{5-[2-(2,2,6,6-tetramethyl-piperidin-4-ylamino)-pyrimidin-4-yl]-thiophen-2-yl}-butan-2-olHCID 57936167(4-Chloro-pyrimidin-2-yl)(2,2,6,6-tetramethyl-piperidin-4-yl)-amine

Product 1

HCID 57936188[4-(4-Methylsulfanyl-phenyl)-pyrimidin-2-yl]-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine

Sources & evidence

ORD record
ord-3b90fde092664669bf9a295cdd34f80c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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