About (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71736212) has the molecular formula C26H21FN4O2
and a molecular weight of 440.48 g/mol. Its IUPAC name is (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one |
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| PubChem CID | 71736212 |
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| Molecular Formula | C26H21FN4O2 |
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| Molecular Weight | 440.48 g/mol |
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| Exact Mass | 440.16 |
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| IUPAC Name | (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one |
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| SMILES | CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)cnc3F)cc2)[C@H]1c1ccccc1 |
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| InChI | InChI=1S/C26H21FN4O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-30-23(21)27)24-28-13-6-14-29-24/h3-16,22H,1-2H3/t22-/m0/s1 |
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| InChIKey | CTOOZRSZHNJRFA-QFIPXVFZSA-N |
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| XLogP | 5.82 |
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| TPSA | 68.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.48 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 71736212) is (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)cnc3F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CTOOZRSZHNJRFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-30-23(21)27)24-28-13-6-14-29-24/h3-16,22H,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 440.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71736212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).