Ethanol → Methyl[2,6-dimethyl-4-[(2'-(1-tert-butyl-1H-tetrazol-5-yl)biphenyl-4-ylmethyl)amino]pyrimidin-5-yl]ketone
Reaction equation
[C:21]([CH3:22])([CH3:23])([CH3:24])[n:25]1[n:26][n:27][n:28][c:29]1-[c:30]1[c:31]([B:36]([OH:37])[OH:38])[cH:32][cH:33][cH:34][cH:35]1.[C:39](=[O:40])([O-:41])[O-:42].[CH3:1][C:2](=[O:3])[c:4]1[c:5]([NH:12][CH2:13][c:14]2[cH:15][cH:16][c:17]([Br:20])[cH:18][cH:19]2)[n:6][c:7]([CH3:11])[n:8][c:9]1[CH3:10].[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[CH3:53][CH2:54][OH:55].[CH3:56][CH2:57][O:58][C:59]([CH3:60])=[O:61].[Na+:43].[Na+:44].[OH2:52].[Pd:62].[c:101]1([P:102]([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)[cH:115][cH:116][cH:117][cH:118][cH:119]1.[c:120]1([P:121]([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)[cH:134][cH:135][cH:136][cH:137][cH:138]1.[c:63]1([P:64]([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[cH:77][cH:78][cH:79][cH:80][cH:81]1.[c:82]1([P:83]([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)[c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[cH:96][cH:97][cH:98][cH:99][cH:100]1>>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([NH:12][CH2:13][c:14]2[cH:15][cH:16][c:17](-[c:31]3[c:30](-[c:29]4[n:25]([C:21]([CH3:22])([CH3:23])[CH3:24])[n:26][n:27][n:28]4)[cH:35][cH:34][cH:33][cH:32]3)[cH:18][cH:19]2)[n:6][c:7]([CH3:11])[n:8][c:9]1[CH3:10]Participants
11
Reactant 10
HCID 702Ethanol
HCID 923Sodium ion2×
HCID 962Water
HCID 1140Toluene
HCID 8857Ethyl Acetate
HCID 11776Triphenylphosphine4×
HCID 19660Carbonate Ion
HCID 23938Palladium
HCID 10688121Methyl(4-(4-bromobenzylamino)-2,6-dimethylpyrimidin-5-yl)ketone
HCID 109447112-[(1-tert-Butyl)-1H-tetrazol-5-yl]phenylboronic acidProduct 1
Sources & evidence
- ORD record
- ord-d7b0363b0bc8477cb10f469d2963f610
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Reaction notes
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