Acetonitrile → 1-[4-[2-Amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

HRID 2161158Notes

Reaction equation

HRID 2161158 reaction equation
[C:26]([N:27]1[CH2:28][CH2:29][NH:30][CH2:31][CH2:32]1)(=[O:33])[CH3:34].[C:35]([CH3:36])(=[O:37])[N:38]1[CH2:39][CH2:40][N:41]([c:44]2[n:45][c:46]([N:59]=[CH:60][N:61]([CH:62]([CH3:63])[CH3:64])[CH:65]([CH3:66])[CH3:67])[n:47][cH:48][c:49]2[C:50]#[C:51][c:52]2[cH:53][cH:54][c:55]([Cl:58])[cH:56][cH:57]2)[CH2:42][CH2:43]1.[CH3:68][C:69]#[N:70].[Cl:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]2)[cH:13][n:14][c:15]([N:16]=[CH:17][N:18]([CH:19]([CH3:20])[CH3:21])[CH:22]([CH3:23])[CH3:24])[n:25]1>>[C:35]([CH3:36])(=[O:37])[N:38]1[CH2:39][CH2:40][N:41]([c:44]2[n:45][c:46]([NH2:59])[n:47][cH:48][c:49]2[C:50]#[C:51][c:52]2[cH:53][cH:54][c:55]([Cl:58])[cH:56][cH:57]2)[CH2:42][CH2:43]1

Participants

5

Reactant 4

HCID 6342AcetonitrileHCID 837951-AcetylpiperazineHCID 685729784-(-4Acetyl piperazino)-5-(4-chlorophenylethynyl)-2-diisopropylaminomethyleneaminopyrimidineHCID 734464494-Chloro-5-(4-chlorophenylethynyl)-2-diisopropylaminomethyleneaminopyrimidine

Product 1

HCID 101328931-[4-[2-Amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

Sources & evidence

ORD record
ord-00bfa9bc2a06407481f6a3602991e4cf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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