About [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate
[2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate (PubChem CID 67574111) has the molecular formula C25H24N4O8S
and a molecular weight of 540.55 g/mol. Its IUPAC name is [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate.
Molecular Properties
| Compound Name | [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate |
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| PubChem CID | 67574111 |
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| Molecular Formula | C25H24N4O8S |
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| Molecular Weight | 540.55 g/mol |
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| Exact Mass | 540.13 |
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| IUPAC Name | [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate |
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| SMILES | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cn3)ncnc2OC(Cc2ccco2)OC(C)=O)c1 |
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| InChI | InChI=1S/C25H24N4O8S/c1-16-9-10-21(26-14-16)38(31,32)29-24-23(36-20-7-4-6-18(12-20)33-3)25(28-15-27-24)37-22(35-17(2)30)13-19-8-5-11-34-19/h4-12,14-15,22H,13H2,1-3H3,(H,27,28,29) |
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| InChIKey | DZBGJQUGALOJBQ-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 151.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.55 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate?
The IUPAC name of [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate (CID 67574111) is [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate.
What is the SMILES notation for [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate?
The canonical SMILES for [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cn3)ncnc2OC(Cc2ccco2)OC(C)=O)c1.
What is the InChIKey of [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate?
The InChIKey is DZBGJQUGALOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O8S/c1-16-9-10-21(26-14-16)38(31,32)29-24-23(36-20-7-4-6-18(12-20)33-3)25(28-15-27-24)37-22(35-17(2)30)13-19-8-5-11-34-19/h4-12,14-15,22H,13H2,1-3H3,(H,27,28,29).
What are the key properties of [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate?
[2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate has a molecular weight of 540.55 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1-[5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl] acetate is sourced from PubChem (CID 67574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).