Hydrochloric Acid → 4-(9-butyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acid

HRID 138265

Reaction equation

HRID 138265 reaction equation
[CH2:1]([CH2:2][CH2:3][CH3:4])[N:5]1[c:6]2[c:7]([cH:14][n:15][c:16]([Cl:18])[n:17]2)[N:8]([CH3:13])[C:9](=[O:12])[CH2:10][CH2:11]1.[CH3:31][CH2:32][OH:33].[ClH:34].[NH2:19][c:20]1[c:21]([O:29][CH3:30])[cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]1.[OH2:35]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[N:5]1[c:6]2[c:7]([cH:14][n:15][c:16]([NH:19][c:20]3[c:21]([O:29][CH3:30])[cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[n:17]2)[N:8]([CH3:13])[C:9](=[O:12])[CH2:10][CH2:11]1

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 702EthanolHCID 962WaterHCID 2880572486-69-3HCID 866234199-Butyl-2-chloro-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 687386064-(9-butyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acid

Sources & evidence

ORD record
ord-28cdcbd5254d485e99dcb4b933fd1bd6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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