About 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270299) has the molecular formula C20H28F3N9O2
and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
Molecular Properties
| Compound Name | 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one |
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| PubChem CID | 155270299 |
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| Molecular Formula | C20H28F3N9O2 |
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| Molecular Weight | 483.50 g/mol |
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| Exact Mass | 483.23 |
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| IUPAC Name | 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one |
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| SMILES | CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)nn2)CC1 |
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| InChI | InChI=1S/C20H28F3N9O2/c1-30-9-4-14(5-10-30)32-13-16(28-29-32)26-18-25-12-15(20(21,22)23)17(27-18)24-6-2-7-31-8-3-11-34-19(31)33/h12-14H,2-11H2,1H3,(H2,24,25,26,27) |
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| InChIKey | PBJVPCUEQNHVOE-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 113.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 483.50 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270299) is 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)nn2)CC1.
What is the InChIKey of 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is PBJVPCUEQNHVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N9O2/c1-30-9-4-14(5-10-30)32-13-16(28-29-32)26-18-25-12-15(20(21,22)23)17(27-18)24-6-2-7-31-8-3-11-34-19(31)33/h12-14H,2-11H2,1H3,(H2,24,25,26,27).
What are the key properties of 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 483.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).