About [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate
[C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate (PubChem CID 54466622) has the molecular formula C18H14Cl2F3N3O5
and a molecular weight of 480.23 g/mol. Its IUPAC name is [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate.
Molecular Properties
| Compound Name | [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate |
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| PubChem CID | 54466622 |
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| Molecular Formula | C18H14Cl2F3N3O5 |
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| Molecular Weight | 480.23 g/mol |
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| Exact Mass | 479.03 |
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| IUPAC Name | [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate |
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| SMILES | CON=C(OC(C)=O)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl |
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| InChI | InChI=1S/C18H14Cl2F3N3O5/c1-9(27)31-16(24-30-3)13(20)7-10-6-11(4-5-12(10)19)26-15(28)8-14(18(21,22)23)25(2)17(26)29/h4-8H,1-3H3 |
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| InChIKey | XFIJARMESVFXMR-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 91.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 480.23 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 0 |
| 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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate?
The IUPAC name of [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate (CID 54466622) is [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate.
What is the SMILES notation for [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate?
The canonical SMILES for [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate is CON=C(OC(C)=O)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate?
The InChIKey is XFIJARMESVFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O5/c1-9(27)31-16(24-30-3)13(20)7-10-6-11(4-5-12(10)19)26-15(28)8-14(18(21,22)23)25(2)17(26)29/h4-8H,1-3H3.
What are the key properties of [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate?
[C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate has a molecular weight of 480.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate is sourced from PubChem (CID 54466622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).