About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 24687767) has the molecular formula C23H24N4O7
and a molecular weight of 468.47 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate |
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| PubChem CID | 24687767 |
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| Molecular Formula | C23H24N4O7 |
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| Molecular Weight | 468.47 g/mol |
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| Exact Mass | 468.16 |
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| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate |
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| SMILES | COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C23H24N4O7/c1-32-13-11-26(18(28)15-34-19(29)10-9-17-8-5-12-33-17)20-21(24)27(23(31)25-22(20)30)14-16-6-3-2-4-7-16/h2-10,12H,11,13-15,24H2,1H3,(H,25,30,31)/b10-9+ |
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| InChIKey | LAQARVJMDXLKFA-MDZDMXLPSA-N |
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| XLogP | 1.00 |
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| TPSA | 149.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 468.47 |
| LogP ≤ 5 | 1.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 24687767) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LAQARVJMDXLKFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H24N4O7/c1-32-13-11-26(18(28)15-34-19(29)10-9-17-8-5-12-33-17)20-21(24)27(23(31)25-22(20)30)14-16-6-3-2-4-7-16/h2-10,12H,11,13-15,24H2,1H3,(H,25,30,31)/b10-9+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 468.47 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 24687767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).