About (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
(4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347610) has the molecular formula C22H22ClFN6O3
and a molecular weight of 472.91 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one |
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| PubChem CID | 90347610 |
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| Molecular Formula | C22H22ClFN6O3 |
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| Molecular Weight | 472.91 g/mol |
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| Exact Mass | 472.14 |
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| IUPAC Name | (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one |
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| SMILES | CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)c(Cl)c3)cn2)n1 |
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| InChI | InChI=1S/C22H22ClFN6O3/c1-12(2)18-11-32-22(31)30(18)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-14-4-5-17(24)16(23)8-14/h4-10,12-13,18H,11H2,1-3H3,(H,25,28,29)/t13-,18+/m0/s1 |
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| InChIKey | INDOTNXNWUBBNH-SCLBCKFNSA-N |
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| XLogP | 5.01 |
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| TPSA | 102.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 472.91 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347610) is (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)c(Cl)c3)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is INDOTNXNWUBBNH-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c1-12(2)18-11-32-22(31)30(18)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-14-4-5-17(24)16(23)8-14/h4-10,12-13,18H,11H2,1-3H3,(H,25,28,29)/t13-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 472.91 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).