About 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one (PubChem CID 67960251) has the molecular formula C25H21Cl2F3N4O2
and a molecular weight of 537.37 g/mol. Its IUPAC name is 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one.
Molecular Properties
| Compound Name | 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one |
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| PubChem CID | 67960251 |
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| Molecular Formula | C25H21Cl2F3N4O2 |
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| Molecular Weight | 537.37 g/mol |
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| Exact Mass | 536.10 |
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| IUPAC Name | 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one |
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| SMILES | Cn1cc(Cn2cc(Cl)c(OCCc3ccc(Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1 |
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| InChI | InChI=1S/C25H21Cl2F3N4O2/c1-33-13-19(12-31-33)14-34-15-22(27)23(32-24(34)35)36-9-8-16-2-4-17(5-3-16)10-18-6-7-21(26)20(11-18)25(28,29)30/h2-7,11-13,15H,8-10,14H2,1H3 |
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| InChIKey | CZAYSDANEJMERF-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 61.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.37 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The IUPAC name of 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one (CID 67960251) is 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one.
What is the SMILES notation for 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The canonical SMILES for 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one is Cn1cc(Cn2cc(Cl)c(OCCc3ccc(Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1.
What is the InChIKey of 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The InChIKey is CZAYSDANEJMERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O2/c1-33-13-19(12-31-33)14-34-15-22(27)23(32-24(34)35)36-9-8-16-2-4-17(5-3-16)10-18-6-7-21(26)20(11-18)25(28,29)30/h2-7,11-13,15H,8-10,14H2,1H3.
What are the key properties of 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one has a molecular weight of 537.37 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]ethoxy]-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one is sourced from PubChem (CID 67960251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).