About [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate
[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate (PubChem CID 87959713) has the molecular formula C16H11Cl2F3N6O5
and a molecular weight of 495.20 g/mol. Its IUPAC name is [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate.
Molecular Properties
| Compound Name | [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate |
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| PubChem CID | 87959713 |
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| Molecular Formula | C16H11Cl2F3N6O5 |
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| Molecular Weight | 495.20 g/mol |
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| Exact Mass | 494.01 |
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| IUPAC Name | [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate |
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| SMILES | CC(=O)On1nnnc1COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl |
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| InChI | InChI=1S/C16H11Cl2F3N6O5/c1-7(28)32-27-13(22-23-24-27)6-31-11-4-10(8(17)3-9(11)18)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3 |
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| InChIKey | DTJOLFIDSLCFOC-UHFFFAOYSA-N |
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| XLogP | 1.40 |
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| TPSA | 123.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.20 |
| LogP ≤ 5 | 1.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate?
The IUPAC name of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate (CID 87959713) is [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate.
What is the SMILES notation for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate?
The canonical SMILES for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate is CC(=O)On1nnnc1COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate?
The InChIKey is DTJOLFIDSLCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N6O5/c1-7(28)32-27-13(22-23-24-27)6-31-11-4-10(8(17)3-9(11)18)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3.
What are the key properties of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate?
[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate has a molecular weight of 495.20 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-1-yl] acetate is sourced from PubChem (CID 87959713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).