About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 24982759) has the molecular formula C23H31ClN4O7
and a molecular weight of 510.98 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate |
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| PubChem CID | 24982759 |
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| Molecular Formula | C23H31ClN4O7 |
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| Molecular Weight | 510.98 g/mol |
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| Exact Mass | 510.19 |
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| IUPAC Name | [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate |
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| SMILES | CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C23H31ClN4O7/c1-5-6-11-28-19(25)18(20(30)26-22(28)32)27(12-13-33-4)17(29)14-34-21(31)23(2,3)35-16-9-7-15(24)8-10-16/h7-10H,5-6,11-14,25H2,1-4H3,(H,26,30,32) |
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| InChIKey | FLQDZHLQGDTWHJ-UHFFFAOYSA-N |
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| XLogP | 1.95 |
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| TPSA | 145.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.98 |
| LogP ≤ 5 | 1.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 24982759) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is FLQDZHLQGDTWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O7/c1-5-6-11-28-19(25)18(20(30)26-22(28)32)27(12-13-33-4)17(29)14-34-21(31)23(2,3)35-16-9-7-15(24)8-10-16/h7-10H,5-6,11-14,25H2,1-4H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 510.98 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 24982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).