About 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine
2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine (PubChem CID 90293340) has the molecular formula C36H27F3N4
and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine.
Molecular Properties
| Compound Name | 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine |
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| PubChem CID | 90293340 |
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| Molecular Formula | C36H27F3N4 |
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| Molecular Weight | 572.63 g/mol |
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| Exact Mass | 572.22 |
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| IUPAC Name | 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine |
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| SMILES | Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C36H27F3N4/c1-18-12-24(16-25(13-18)36(37,38)39)30-17-31(35-42-21(4)15-22(5)43-35)28-11-10-26-29(34-40-19(2)14-20(3)41-34)9-7-23-6-8-27(30)33(28)32(23)26/h6-17H,1-5H3 |
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| InChIKey | GUEBYGLWIQBDAG-UHFFFAOYSA-N |
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| XLogP | 9.73 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.63 |
| LogP ≤ 5 | 9.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine (CID 90293340) is 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine is Cc1cc(-c2cc(-c3nc(C)cc(C)n3)c3ccc4c(-c5nc(C)cc(C)n5)ccc5ccc2c3c54)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is GUEBYGLWIQBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N4/c1-18-12-24(16-25(13-18)36(37,38)39)30-17-31(35-42-21(4)15-22(5)43-35)28-11-10-26-29(34-40-19(2)14-20(3)41-34)9-7-23-6-8-27(30)33(28)32(23)26/h6-17H,1-5H3.
What are the key properties of 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine?
2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 572.63 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 90293340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).