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

HRID 123260

Reaction equation

HRID 123260 reaction equation
[CH2:34]([OH:35])[CH3:36].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[ClH:32].[NH2:20][c:21]1[c:22]([O:30][CH3:31])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]1.[OH2:33]>>[c:2]1([NH:20][c:21]2[c:22]([O:30][CH3:31])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]2)[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 702EthanolHCID 962WaterHCID 2880572486-69-3HCID 866359002-Chloro-7,7-difluoro-9-isopropyl-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 445467354-(7,7-difluoro-9-isopropyl-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-458e14d7672b4521b232a3e09cf58f9a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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