About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (PubChem CID 59472390) has the molecular formula C25H30N6O3S
and a molecular weight of 494.62 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.
Molecular Properties
| Compound Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate |
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| PubChem CID | 59472390 |
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| Molecular Formula | C25H30N6O3S |
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| Molecular Weight | 494.62 g/mol |
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| Exact Mass | 494.21 |
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| IUPAC Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate |
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| SMILES | [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CCOC)cc2)cnc1N |
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| InChI | InChI=1S/C25H30N6O3S/c1-16(12-13-33-3)35(32)20-10-8-18(9-11-20)21-15-30-23(26)22(31-21)25(28)34-24(27)19-6-4-17(5-7-19)14-29-2/h4-11,15-16,27-29H,12-14H2,1-3H3,(H2,26,30)/b27-24+,28-25- |
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| InChIKey | JPZGFMLXYVIRFS-BOQRKYGMSA-N |
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| XLogP | 3.35 |
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| TPSA | 147.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.62 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 4 |
| 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-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (CID 59472390) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CCOC)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The InChIKey is JPZGFMLXYVIRFS-BOQRKYGMSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-16(12-13-33-3)35(32)20-10-8-18(9-11-20)21-15-30-23(26)22(31-21)25(28)34-24(27)19-6-4-17(5-7-19)14-29-2/h4-11,15-16,27-29H,12-14H2,1-3H3,(H2,26,30)/b27-24+,28-25-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 494.62 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59472390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).