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1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol (HCID 22147281)|Huagongshe
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Compound
1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol
HCID
22147281
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Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
CCc1nc(NC2c3ccccc3CC2O)c(CC)nc1Br
InChIKey
BNIBXLPWDAIJOG-UHFFFAOYSA-N
Molecular formula
C17H20BrN3O
Average molar mass
362.3 g/mol
Monoisotopic mass
361.07897
Names & identifiers
Preferred name
1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol
IUPAC
1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol
Names & synonyms
SCHEMBL6649037
Database identifiers
PubChem CID
22147281
Properties
Computed structural properties
XLogP
3.7
Topological polar surface area
58 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
22
Formal charge
0
Complexity
370
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Related reactions
15 records
New reaction record
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
92325
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID
144889
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID
210471
As product
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
665815
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
674425
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
829694
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
953092
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
1142061
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
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