About 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one (PubChem CID 86679777) has the molecular formula C28H29ClF2N4O3Si
and a molecular weight of 571.10 g/mol. Its IUPAC name is 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one.
Molecular Properties
| Compound Name | 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one |
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| PubChem CID | 86679777 |
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| Molecular Formula | C28H29ClF2N4O3Si |
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| Molecular Weight | 571.10 g/mol |
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| Exact Mass | 570.17 |
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| IUPAC Name | 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one |
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| SMILES | C[Si](C)(C)CCOCn1c(=O)ccc2cc(/C=C/c3cnc(Nc4ccc(OC(F)F)c(Cl)c4)nc3)ccc21 |
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| InChI | InChI=1S/C28H29ClF2N4O3Si/c1-39(2,3)13-12-37-18-35-24-9-6-19(14-21(24)7-11-26(35)36)4-5-20-16-32-28(33-17-20)34-22-8-10-25(23(29)15-22)38-27(30)31/h4-11,14-17,27H,12-13,18H2,1-3H3,(H,32,33,34)/b5-4+ |
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| InChIKey | NOGNFLXANPKZOA-SNAWJCMRSA-N |
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| XLogP | 7.27 |
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| TPSA | 78.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.10 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The IUPAC name of 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one (CID 86679777) is 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one.
What is the SMILES notation for 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The canonical SMILES for 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one is C[Si](C)(C)CCOCn1c(=O)ccc2cc(/C=C/c3cnc(Nc4ccc(OC(F)F)c(Cl)c4)nc3)ccc21.
What is the InChIKey of 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The InChIKey is NOGNFLXANPKZOA-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H29ClF2N4O3Si/c1-39(2,3)13-12-37-18-35-24-9-6-19(14-21(24)7-11-26(35)36)4-5-20-16-32-28(33-17-20)34-22-8-10-25(23(29)15-22)38-27(30)31/h4-11,14-17,27H,12-13,18H2,1-3H3,(H,32,33,34)/b5-4+.
What are the key properties of 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one has a molecular weight of 571.10 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one is sourced from PubChem (CID 86679777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).