About 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (PubChem CID 170002059) has the molecular formula C23H27N6O2P
and a molecular weight of 450.48 g/mol. Its IUPAC name is 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile |
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| PubChem CID | 170002059 |
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| Molecular Formula | C23H27N6O2P |
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| Molecular Weight | 450.48 g/mol |
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| Exact Mass | 450.19 |
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| IUPAC Name | 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile |
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| SMILES | C/C=C(/C)c1nc(N2CCC(C(=O)N3OCCC3c3ccc(C#N)cn3)CC2)ncc1P |
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| InChI | InChI=1S/C23H27N6O2P/c1-3-15(2)21-20(32)14-26-23(27-21)28-9-6-17(7-10-28)22(30)29-19(8-11-31-29)18-5-4-16(12-24)13-25-18/h3-5,13-14,17,19H,6-11,32H2,1-2H3/b15-3- |
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| InChIKey | QKDDVGJKRXCGMA-CQPUUCJISA-N |
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| XLogP | 2.79 |
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| TPSA | 95.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.48 |
| LogP ≤ 5 | 2.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (CID 170002059) is 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is C/C=C(/C)c1nc(N2CCC(C(=O)N3OCCC3c3ccc(C#N)cn3)CC2)ncc1P.
What is the InChIKey of 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The InChIKey is QKDDVGJKRXCGMA-CQPUUCJISA-N. The full InChI is InChI=1S/C23H27N6O2P/c1-3-15(2)21-20(32)14-26-23(27-21)28-9-6-17(7-10-28)22(30)29-19(8-11-31-29)18-5-4-16(12-24)13-25-18/h3-5,13-14,17,19H,6-11,32H2,1-2H3/b15-3-.
What are the key properties of 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile has a molecular weight of 450.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-[(Z)-but-2-en-2-yl]-5-phosphanylpyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170002059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).