Potassium Cation → {2-[4-(1-{4-[3-(t-butyl-dimethyl-silanyloxy)-4,4-dimethyl-pentyl]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenyl]-pyrimidin-5-yl}-acetic Acid Ethyl Ester

HRID 136546Notes

Reaction equation

HRID 136546 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][c:16]1[c:17]([CH3:43])[cH:18][c:19]([C:22]([CH2:23][CH3:24])([c:25]2[cH:26][c:27]([CH3:40])[c:28]([B:31]3[O:32][C:33]([CH3:34])([CH3:35])[C:36]([CH3:37])([CH3:38])[O:39]3)[cH:29][cH:30]2)[CH2:41][CH3:42])[cH:20][cH:21]1.[CH2:44]([CH3:45])[O:46][C:47]([CH2:48][c:49]1[cH:50][n:51][c:52]([Br:55])[n:53][cH:54]1)=[O:56].[K+:62].[K+:63].[K+:64].[OH2:142].[P:57]([O-:58])([O-:59])([O-:60])=[O:61].[cH:65]1[cH:66][cH:67][c:68]([P:69]([Pd:70]([P:71]([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)[c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([P:90]([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[P:109]([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)([c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)[c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)([c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[c:134]2[cH:135][cH:136][cH:137][cH:138][cH:139]2)[cH:140][cH:141]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][c:16]1[c:17]([CH3:43])[cH:18][c:19]([C:22]([CH2:23][CH3:24])([c:25]2[cH:26][c:27]([CH3:40])[c:28](-[c:52]3[n:51][cH:50][c:49]([CH2:48][C:47]([O:46][CH2:44][CH3:45])=[O:56])[cH:54][n:53]3)[cH:29][cH:30]2)[CH2:41][CH3:42])[cH:20][cH:21]1

Participants

7

Reactant 6

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 57443494Ethyl 2-(2-bromopyrimidin-5-yl)acetateHCID 577089262-[4-(1-{4-[3-(t-Butyldimethyl-silanyloxy)-4,4-dimethyl-pentyl]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenyl]-4,4,5,5-tetramethyl-[1,3,2]dioxaborolaneHCID 178420554HCID 178420554, compound

Product 1

HCID 57709045{2-[4-(1-{4-[3-(t-butyl-dimethyl-silanyloxy)-4,4-dimethyl-pentyl]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenyl]-pyrimidin-5-yl}-acetic Acid Ethyl Ester

Sources & evidence

ORD record
ord-5be224b2617b41d090e6a0031cd11460
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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