About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2477658) has the molecular formula C23H19ClFN3O5
and a molecular weight of 471.87 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
Molecular Properties
| Compound Name | [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| PubChem CID | 2477658 |
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| Molecular Formula | C23H19ClFN3O5 |
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| Molecular Weight | 471.87 g/mol |
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| Exact Mass | 471.10 |
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| IUPAC Name | [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| SMILES | Cn1c(N)c(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c(=O)n(C)c1=O |
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| InChI | InChI=1S/C23H19ClFN3O5/c1-27-20(26)19(21(30)28(2)23(27)32)18(29)12-33-22(31)17(14-5-9-16(25)10-6-14)11-13-3-7-15(24)8-4-13/h3-11H,12,26H2,1-2H3/b17-11+ |
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| InChIKey | JPLNWTJBSBVWQG-GZTJUZNOSA-N |
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| XLogP | 2.43 |
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| TPSA | 113.39 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 | 33 |
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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 | 471.87 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2477658) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is Cn1c(N)c(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is JPLNWTJBSBVWQG-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H19ClFN3O5/c1-27-20(26)19(21(30)28(2)23(27)32)18(29)12-33-22(31)17(14-5-9-16(25)10-6-14)11-13-3-7-15(24)8-4-13/h3-11H,12,26H2,1-2H3/b17-11+.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 471.87 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2477658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).