About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 18671915) has the molecular formula C18H24FN7O3
and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide |
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| PubChem CID | 18671915 |
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| Molecular Formula | C18H24FN7O3 |
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| Molecular Weight | 405.43 g/mol |
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| Exact Mass | 405.19 |
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| IUPAC Name | N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide |
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| SMILES | Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N |
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| InChI | InChI=1S/C18H24FN7O3/c1-12-10-24-16(23-7-6-13-2-4-14(19)5-3-13)17(28)26(12)11-15(27)22-8-9-29-25-18(20)21/h2-5,10H,6-9,11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25) |
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| InChIKey | QPZYKKFOBXQKBU-UHFFFAOYSA-N |
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| XLogP | -0.33 |
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| TPSA | 149.65 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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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 | 405.43 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 18671915) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is QPZYKKFOBXQKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN7O3/c1-12-10-24-16(23-7-6-13-2-4-14(19)5-3-13)17(28)26(12)11-15(27)22-8-9-29-25-18(20)21/h2-5,10H,6-9,11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 405.43 g/mol, XLogP of -0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 18671915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).