About 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one (PubChem CID 135873173) has the molecular formula C27H20F4N4O2S
and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one |
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| PubChem CID | 135873173 |
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| Molecular Formula | C27H20F4N4O2S |
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| Molecular Weight | 540.54 g/mol |
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| Exact Mass | 540.12 |
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| IUPAC Name | 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one |
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| SMILES | Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cnc(C(F)(F)F)[nH]2)s1 |
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| InChI | InChI=1S/C27H20F4N4O2S/c1-15-22(21-11-10-20(38-21)19-14-32-26(34-19)27(29,30)31)25(37)35(13-12-16-6-3-2-4-7-16)24(33-15)17-8-5-9-18(28)23(17)36/h2-11,14,36H,12-13H2,1H3,(H,32,34) |
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| InChIKey | ZHEADZYFEKKHPH-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 83.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 540.54 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one (CID 135873173) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cnc(C(F)(F)F)[nH]2)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one?
The InChIKey is ZHEADZYFEKKHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O2S/c1-15-22(21-11-10-20(38-21)19-14-32-26(34-19)27(29,30)31)25(37)35(13-12-16-6-3-2-4-7-16)24(33-15)17-8-5-9-18(28)23(17)36/h2-11,14,36H,12-13H2,1H3,(H,32,34).
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one has a molecular weight of 540.54 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[2-(trifluoromethyl)-1H-imidazol-5-yl]thiophen-2-yl]pyrimidin-4-one is sourced from PubChem (CID 135873173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).