About 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 121437302) has the molecular formula C20H23ClFN3O6
and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid |
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| PubChem CID | 121437302 |
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| Molecular Formula | C20H23ClFN3O6 |
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| Molecular Weight | 455.87 g/mol |
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| Exact Mass | 455.13 |
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| IUPAC Name | 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid |
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| SMILES | CC(C)(C)OC(=O)CNCCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)O)c1=O |
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| InChI | InChI=1S/C20H23ClFN3O6/c1-20(2,3)31-16(28)9-23-7-8-25-18(29)13(10-24(19(25)30)11-15(26)27)12-5-4-6-14(22)17(12)21/h4-6,10,23H,7-9,11H2,1-3H3,(H,26,27) |
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| InChIKey | XLVKDRQAFKIRDI-UHFFFAOYSA-N |
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| XLogP | 1.49 |
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| TPSA | 119.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 455.87 |
| LogP ≤ 5 | 1.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 121437302) is 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is CC(C)(C)OC(=O)CNCCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is XLVKDRQAFKIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O6/c1-20(2,3)31-16(28)9-23-7-8-25-18(29)13(10-24(19(25)30)11-15(26)27)12-5-4-6-14(22)17(12)21/h4-6,10,23H,7-9,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 455.87 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 121437302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).