Bicarbonate Ion → 2-{[5-({[3-(1-Cyano-1-methylethyl)phenyl]carbonyl}amino)-2-methylphenyl]amino}-5-nitropyrimidin-4-yl thiocyanate

HRID 689172Notes

Reaction equation

HRID 689172 reaction equation
[C:45](=[O:46])([O-:47])[OH:48].[CH2:23]([N:24]([CH:25]([CH3:26])[CH3:27])[CH:28]([CH3:29])[CH3:30])[CH3:31].[Cl:32][c:33]1[n:34][cH:35][c:36]([N+:42](=[O:43])[O-:44])[c:37]([S:39][C:40]#[N:41])[n:38]1.[NH2:1][c:2]1[cH:3][c:4]([NH:9][C:10]([c:11]2[cH:12][c:13]([C:17]([CH3:18])([CH3:19])[C:20]#[N:21])[cH:14][cH:15][cH:16]2)=[O:22])[cH:5][cH:6][c:7]1[CH3:8].[Na+:49].[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1>>[NH:1]([c:2]1[cH:3][c:4]([NH:9][C:10]([c:11]2[cH:12][c:13]([C:17]([CH3:18])([CH3:19])[C:20]#[N:21])[cH:14][cH:15][cH:16]2)=[O:22])[cH:5][cH:6][c:7]1[CH3:8])[c:33]1[n:34][cH:35][c:36]([N+:42](=[O:43])[O-:44])[c:37]([S:39][C:40]#[N:41])[n:38]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 81531DiisopropylethylamineHCID 210775882-Chloro-5-nitropyrimidin-4-yl thiocyanateHCID 67125542N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide

Product 1

HCID 866460892-{[5-({[3-(1-Cyano-1-methylethyl)phenyl]carbonyl}amino)-2-methylphenyl]amino}-5-nitropyrimidin-4-yl thiocyanate

Sources & evidence

ORD record
ord-e0f9368cd3664c6cacd42504d6810771
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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