About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate (PubChem CID 59472092) has the molecular formula C23H26N6O3S
and a molecular weight of 466.57 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate.
Molecular Properties
| Compound Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate |
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| PubChem CID | 59472092 |
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| Molecular Formula | C23H26N6O3S |
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| Molecular Weight | 466.57 g/mol |
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| Exact Mass | 466.18 |
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| IUPAC Name | [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate |
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| SMILES | [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)CCCO)cc2)cnc1N |
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| InChI | InChI=1S/C23H26N6O3S/c1-27-13-15-3-5-17(6-4-15)22(25)32-23(26)20-21(24)28-14-19(29-20)16-7-9-18(10-8-16)33(31)12-2-11-30/h3-10,14,25-27,30H,2,11-13H2,1H3,(H2,24,28)/b25-22+,26-23- |
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| InChIKey | VFFWDSBKPKJCKZ-TWAHKZCISA-N |
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| XLogP | 2.30 |
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| TPSA | 158.06 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 466.57 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 5 |
| 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-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate (CID 59472092) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)CCCO)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate?
The InChIKey is VFFWDSBKPKJCKZ-TWAHKZCISA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-27-13-15-3-5-17(6-4-15)22(25)32-23(26)20-21(24)28-14-19(29-20)16-7-9-18(10-8-16)33(31)12-2-11-30/h3-10,14,25-27,30H,2,11-13H2,1H3,(H2,24,28)/b25-22+,26-23-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 466.57 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59472092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).