About N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 175956914) has the molecular formula C21H16F3N7O3
and a molecular weight of 471.40 g/mol. Its IUPAC name is N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
Molecular Properties
| Compound Name | N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate |
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| PubChem CID | 175956914 |
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| Molecular Formula | C21H16F3N7O3 |
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| Molecular Weight | 471.40 g/mol |
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| Exact Mass | 471.13 |
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| IUPAC Name | N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate |
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| SMILES | COc1ncc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cncc(C(F)(F)F)c4)on3)cc2)cn1 |
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| InChI | InChI=1S/C21H16F3N7O3/c1-33-20-26-7-15(8-27-20)14-4-2-13(3-5-14)11-31-12-18(34-30-31)29-19(32)28-17-6-16(9-25-10-17)21(22,23)24/h2-10,12H,11H2,1H3,(H-,28,29,30,32) |
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| InChIKey | PLIGVIKJELQYJO-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 125.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 471.40 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 175956914) is N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is COc1ncc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cncc(C(F)(F)F)c4)on3)cc2)cn1.
What is the InChIKey of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is PLIGVIKJELQYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O3/c1-33-20-26-7-15(8-27-20)14-4-2-13(3-5-14)11-31-12-18(34-30-31)29-19(32)28-17-6-16(9-25-10-17)21(22,23)24/h2-10,12H,11H2,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 471.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 175956914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).