About 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one
5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one (PubChem CID 67960705) has the molecular formula C24H19F4N5O4
and a molecular weight of 517.44 g/mol. Its IUPAC name is 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one.
Molecular Properties
| Compound Name | 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one |
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| PubChem CID | 67960705 |
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| Molecular Formula | C24H19F4N5O4 |
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| Molecular Weight | 517.44 g/mol |
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| Exact Mass | 517.14 |
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| IUPAC Name | 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one |
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| SMILES | COc1ncc(Cn2cc(F)c(OCCc3ccc(Oc4cccc(C(F)(F)F)n4)cc3)nc2=O)cn1 |
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| InChI | InChI=1S/C24H19F4N5O4/c1-35-22-29-11-16(12-30-22)13-33-14-18(25)21(32-23(33)34)36-10-9-15-5-7-17(8-6-15)37-20-4-2-3-19(31-20)24(26,27)28/h2-8,11-12,14H,9-10,13H2,1H3 |
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| InChIKey | DUNBOLZAODEVHH-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 101.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.44 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one?
The IUPAC name of 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one (CID 67960705) is 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one?
The canonical SMILES for 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one is COc1ncc(Cn2cc(F)c(OCCc3ccc(Oc4cccc(C(F)(F)F)n4)cc3)nc2=O)cn1.
What is the InChIKey of 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one?
The InChIKey is DUNBOLZAODEVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4/c1-35-22-29-11-16(12-30-22)13-33-14-18(25)21(32-23(33)34)36-10-9-15-5-7-17(8-6-15)37-20-4-2-3-19(31-20)24(26,27)28/h2-8,11-12,14H,9-10,13H2,1H3.
What are the key properties of 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one?
5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one has a molecular weight of 517.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]pyrimidin-2-one is sourced from PubChem (CID 67960705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).