About ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (PubChem CID 174480930) has the molecular formula C40H30F3N3O3
and a molecular weight of 657.69 g/mol. Its IUPAC name is ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.
Molecular Properties
| Compound Name | ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile |
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| PubChem CID | 174480930 |
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| Molecular Formula | C40H30F3N3O3 |
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| Molecular Weight | 657.69 g/mol |
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| Exact Mass | 657.22 |
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| IUPAC Name | ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile |
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| SMILES | CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C33H22F3NO.C7H8N2O2/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5H,2H2,1H3 |
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| InChIKey | NFNLTBZOBIZRLE-UHFFFAOYSA-N |
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| XLogP | 9.08 |
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| TPSA | 92.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.69 |
| LogP ≤ 5 | 9.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The IUPAC name of ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (CID 174480930) is ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.
What is the SMILES notation for ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The canonical SMILES for ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.
What is the InChIKey of ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The InChIKey is NFNLTBZOBIZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO.C7H8N2O2/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile has a molecular weight of 657.69 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is sourced from PubChem (CID 174480930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).