About 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one
5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one (PubChem CID 129094587) has the molecular formula C20H20F3N5O5
and a molecular weight of 467.40 g/mol. Its IUPAC name is 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one.
Molecular Properties
| Compound Name | 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one |
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| PubChem CID | 129094587 |
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| Molecular Formula | C20H20F3N5O5 |
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| Molecular Weight | 467.40 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one |
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| SMILES | CNc1nc(Nc2cc3c(cc2OC)C(C(=O)N2CCOCC2)C(=O)O3)ncc1C(F)(F)F |
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| InChI | InChI=1S/C20H20F3N5O5/c1-24-16-11(20(21,22)23)9-25-19(27-16)26-12-8-13-10(7-14(12)31-2)15(18(30)33-13)17(29)28-3-5-32-6-4-28/h7-9,15H,3-6H2,1-2H3,(H2,24,25,26,27) |
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| InChIKey | FFVIKAPQQJAEMH-UHFFFAOYSA-N |
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| XLogP | 2.15 |
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| TPSA | 114.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 467.40 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one (CID 129094587) is 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one is CNc1nc(Nc2cc3c(cc2OC)C(C(=O)N2CCOCC2)C(=O)O3)ncc1C(F)(F)F.
What is the InChIKey of 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one?
The InChIKey is FFVIKAPQQJAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O5/c1-24-16-11(20(21,22)23)9-25-19(27-16)26-12-8-13-10(7-14(12)31-2)15(18(30)33-13)17(29)28-3-5-32-6-4-28/h7-9,15H,3-6H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one?
5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one has a molecular weight of 467.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(morpholine-4-carbonyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 129094587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).