About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 158267904) has the molecular formula C22H37N7O4S
and a molecular weight of 495.65 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate.
Molecular Properties
| Compound Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate |
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| PubChem CID | 158267904 |
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| Molecular Formula | C22H37N7O4S |
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| Molecular Weight | 495.65 g/mol |
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| Exact Mass | 495.26 |
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| IUPAC Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate |
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| SMILES | O.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.[H][H].[H][H].[H][H].[H][H].[H][H] |
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| InChI | InChI=1S/C22H25N7O3S.H2O.5H2/c1-26-12-14-2-4-16(5-3-14)21(24)32-22(25)19-20(23)27-13-18(29-19)15-6-8-17(9-7-15)33(31)28-10-11-30;;;;;;/h2-9,13,24-26,28,30H,10-12H2,1H3,(H2,23,27);1H2;5*1H/b24-21+,25-22-;;;;;; |
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| InChIKey | KONURGQWJDTPLH-WBUAQIAZSA-N |
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| XLogP | 1.82 |
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| TPSA | 201.59 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.65 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 158267904) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is KONURGQWJDTPLH-WBUAQIAZSA-N. The full InChI is InChI=1S/C22H25N7O3S.H2O.5H2/c1-26-12-14-2-4-16(5-3-14)21(24)32-22(25)19-20(23)27-13-18(29-19)15-6-8-17(9-7-15)33(31)28-10-11-30;;;;;;/h2-9,13,24-26,28,30H,10-12H2,1H3,(H2,23,27);1H2;5*1H/b24-21+,25-22-;;;;;;.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 495.65 g/mol, XLogP of 1.82, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 158267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).