About cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane
cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane (PubChem CID 176680776) has the molecular formula C25H40N6O4P2
and a molecular weight of 550.58 g/mol. Its IUPAC name is cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane.
Molecular Properties
| Compound Name | cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane |
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| PubChem CID | 176680776 |
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| Molecular Formula | C25H40N6O4P2 |
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| Molecular Weight | 550.58 g/mol |
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| Exact Mass | 550.26 |
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| IUPAC Name | cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane |
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| SMILES | C1CCC1.C=Cc1ccnc(N2CC(OPO)C2)n1.C=Cc1nccc(N2CC(OPO)C2)n1.CCC |
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| InChI | InChI=1S/2C9H12N3O2P.C4H8.C3H8/c1-2-8-10-4-3-9(11-8)12-5-7(6-12)14-15-13;1-2-7-3-4-10-9(11-7)12-5-8(6-12)14-15-13;1-2-4-3-1;1-3-2/h2-4,7,13,15H,1,5-6H2;2-4,8,13,15H,1,5-6H2;1-4H2;3H2,1-2H3 |
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| InChIKey | JOPQKFSOFULVSD-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 116.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.58 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane with MolForge
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Frequently Asked Questions
What is the IUPAC name of cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane?
The IUPAC name of cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane (CID 176680776) is cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane.
What is the SMILES notation for cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane?
The canonical SMILES for cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane is C1CCC1.C=Cc1ccnc(N2CC(OPO)C2)n1.C=Cc1nccc(N2CC(OPO)C2)n1.CCC.
What is the InChIKey of cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane?
The InChIKey is JOPQKFSOFULVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12N3O2P.C4H8.C3H8/c1-2-8-10-4-3-9(11-8)12-5-7(6-12)14-15-13;1-2-7-3-4-10-9(11-7)12-5-8(6-12)14-15-13;1-2-4-3-1;1-3-2/h2-4,7,13,15H,1,5-6H2;2-4,8,13,15H,1,5-6H2;1-4H2;3H2,1-2H3.
What are the key properties of cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane?
cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane has a molecular weight of 550.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane is sourced from PubChem (CID 176680776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).