About 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697456) has the molecular formula C27H25F2N3O6S
and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one |
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| PubChem CID | 138697456 |
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| Molecular Formula | C27H25F2N3O6S |
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| Molecular Weight | 557.58 g/mol |
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| Exact Mass | 557.14 |
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| IUPAC Name | 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one |
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| SMILES | CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)c(F)c2)c(=O)n1[C@@H](COC)c1ccccc1 |
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| InChI | InChI=1S/C27H25F2N3O6S/c1-3-38-16-24-31-26(33)25(27(34)32(24)22(15-37-2)17-7-5-4-6-8-17)39(35,36)19-10-11-20(21(28)13-19)18-9-12-23(29)30-14-18/h4-14,22,33H,3,15-16H2,1-2H3/t22-/m0/s1 |
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| InChIKey | AQVYCMIQLSWHFA-QFIPXVFZSA-N |
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| XLogP | 3.89 |
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| TPSA | 120.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 557.58 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697456) is 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)c(F)c2)c(=O)n1[C@@H](COC)c1ccccc1.
What is the InChIKey of 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The InChIKey is AQVYCMIQLSWHFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F2N3O6S/c1-3-38-16-24-31-26(33)25(27(34)32(24)22(15-37-2)17-7-5-4-6-8-17)39(35,36)19-10-11-20(21(28)13-19)18-9-12-23(29)30-14-18/h4-14,22,33H,3,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 557.58 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).