Hydrogen Bromide → 4-Amino-5-chloro-2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-4,5,6,7,8,9-hexahydro-1,4a,7-triaza-benzocyclohepten-9-yl)-benzamide

HRID 147015Notes

Reaction equation

HRID 147015 reaction equation
[BrH:21].[BrH:22].[CH3:14][CH2:15][N:16]([CH2:17][CH3:18])[CH2:19][CH3:20].[CH3:42][N:43]([CH3:44])[CH:45]=[O:46].[NH2:1][c:2]1[cH:3][c:4]([O:12][CH3:13])[c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]1[Cl:11].[NH2:23][CH:24]1[CH2:25][NH:26][CH2:27][CH2:28][n:29]2[c:30]1[n:31][c:32](-[c:36]1[n:37][cH:38][n:39][cH:40][cH:41]1)[cH:33][c:34]2=[O:35]>>[NH2:1][c:2]1[cH:3][c:4]([O:12][CH3:13])[c:5]([C:6](=[O:8])[NH:23][CH:24]2[CH2:25][NH:26][CH2:27][CH2:28][n:29]3[c:30]2[n:31][c:32](-[c:36]2[n:37][cH:38][n:39][cH:40][cH:41]2)[cH:33][c:34]3=[O:35])[cH:9][c:10]1[Cl:11]

Participants

6

Reactant 5

HCID 260Hydrogen Bromide2×HCID 6228DimethylformamideHCID 8471TriethylamineHCID 816264-Amino-5-chloro-2-methoxybenzoic acidHCID 6873159710-amino-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one

Product 1

HCID 441781934-Amino-5-chloro-2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-4,5,6,7,8,9-hexahydro-1,4a,7-triaza-benzocyclohepten-9-yl)-benzamide

Sources & evidence

ORD record
ord-1405049d3072435c858caa0bbfd4b9bb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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