Hydrochloric Acid → (4-{[2-(2-Methanesulfonyl-benzylamino)-5-nitro-pyrimidin-4-ylamino]-methyl}-cyclohexyl)-carbamic acid tert-butyl ester

HRID 686299Notes

Reaction equation

HRID 686299 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[CH2:9][CH2:10][CH:11]([CH2:14][NH:15][c:16]2[n:17][c:18]([Cl:25])[n:19][cH:20][c:21]2[N+:22](=[O:23])[O-:24])[CH2:12][CH2:13]1)=[O:26].[CH3:28][S:29](=[O:30])(=[O:31])[c:32]1[c:33]([CH2:34][NH2:35])[cH:36][cH:37][cH:38][cH:39]1.[CH:40]([N:41]([CH:42]([CH3:43])[CH3:44])[CH2:45][CH3:46])([CH3:47])[CH3:48].[ClH:27].[O:49]=[CH:50][N:51]([CH3:52])[CH3:53]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[CH2:9][CH2:10][CH:11]([CH2:14][NH:15][c:16]2[n:17][c:18]([NH:35][CH2:34][c:33]3[c:32]([S:29]([CH3:28])(=[O:30])=[O:31])[cH:39][cH:38][cH:37][cH:36]3)[n:19][cH:20][c:21]2[N+:22](=[O:23])[O-:24])[CH2:12][CH2:13]1)=[O:26]

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 81531DiisopropylethylamineHCID 16218335(2-Methanesulfonylphenyl)methanamineHCID 57885529(4-[(2-Chloro-5-nitro-pyrimidin-4-ylamino)-methyl]cyclohexyl)-carbamic acid tert-butyl ester

Product 1

HCID 59845694(4-{[2-(2-Methanesulfonyl-benzylamino)-5-nitro-pyrimidin-4-ylamino]-methyl}-cyclohexyl)-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-159b9c9fa5cb415893789ab44d93f693
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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