About methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate
methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate (PubChem CID 118609260) has the molecular formula C27H26FN3O7S
and a molecular weight of 555.58 g/mol. Its IUPAC name is methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate.
Molecular Properties
| Compound Name | methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate |
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| PubChem CID | 118609260 |
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| Molecular Formula | C27H26FN3O7S |
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| Molecular Weight | 555.58 g/mol |
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| Exact Mass | 555.15 |
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| IUPAC Name | methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate |
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| SMILES | COC(=O)C(C)(C)c1cc(-n2ccc(=O)[nH]c2=O)c(F)c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)c1OC |
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| InChI | InChI=1S/C27H26FN3O7S/c1-27(2,25(33)38-4)19-14-20(31-11-10-21(32)29-26(31)34)23(28)22(24(19)37-3)17-7-6-16-13-18(30-39(5,35)36)9-8-15(16)12-17/h6-14,30H,1-5H3,(H,29,32,34) |
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| InChIKey | LPWGTYBSLPIOFM-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 136.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.58 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate (CID 118609260) is methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(-n2ccc(=O)[nH]c2=O)c(F)c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)c1OC.
What is the InChIKey of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate?
The InChIKey is LPWGTYBSLPIOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O7S/c1-27(2,25(33)38-4)19-14-20(31-11-10-21(32)29-26(31)34)23(28)22(24(19)37-3)17-7-6-16-13-18(30-39(5,35)36)9-8-15(16)12-17/h6-14,30H,1-5H3,(H,29,32,34).
What are the key properties of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate?
methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate has a molecular weight of 555.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 118609260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).