About 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (PubChem CID 10206108) has the molecular formula C24H18F3N5O3
and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one |
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| PubChem CID | 10206108 |
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| Molecular Formula | C24H18F3N5O3 |
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| Molecular Weight | 481.43 g/mol |
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| Exact Mass | 481.14 |
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| IUPAC Name | 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one |
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| SMILES | C[C@H](Nc1nccc(-c2cc([N+](=O)[O-])c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1 |
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| InChI | InChI=1S/C24H18F3N5O3/c1-14(15-6-3-2-4-7-15)29-23-28-11-10-19(30-23)18-13-20(32(34)35)22(33)31-21(18)16-8-5-9-17(12-16)24(25,26)27/h2-14H,1H3,(H,31,33)(H,28,29,30)/t14-/m0/s1 |
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| InChIKey | QXXKWJDZPHWGAY-AWEZNQCLSA-N |
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| XLogP | 5.60 |
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| TPSA | 113.81 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.43 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (CID 10206108) is 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is C[C@H](Nc1nccc(-c2cc([N+](=O)[O-])c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The InChIKey is QXXKWJDZPHWGAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18F3N5O3/c1-14(15-6-3-2-4-7-15)29-23-28-11-10-19(30-23)18-13-20(32(34)35)22(33)31-21(18)16-8-5-9-17(12-16)24(25,26)27/h2-14H,1H3,(H,31,33)(H,28,29,30)/t14-/m0/s1.
What are the key properties of 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one has a molecular weight of 481.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 10206108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).