About 1,5-dihydropyrimidin-5-ylium-6-one
1,5-dihydropyrimidin-5-ylium-6-one (PubChem CID 101184477) has the molecular formula C4H3N2O+
and a molecular weight of 95.08 g/mol. Its IUPAC name is 1,5-dihydropyrimidin-5-ylium-6-one.
Molecular Properties
| Compound Name | 1,5-dihydropyrimidin-5-ylium-6-one |
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| PubChem CID | 101184477 |
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| Molecular Formula | C4H3N2O+ |
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| Molecular Weight | 95.08 g/mol |
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| Exact Mass | 95.02 |
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| IUPAC Name | 1,5-dihydropyrimidin-5-ylium-6-one |
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| SMILES | O=C1[C+]=CN=CN1 |
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| InChI | InChI=1S/C4H2N2O/c7-4-1-2-5-3-6-4/h2-3H/p+1 |
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| InChIKey | DBOISQYWTHQFRM-UHFFFAOYSA-O |
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| XLogP | -0.54 |
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| TPSA | 41.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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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 | 95.08 |
| LogP ≤ 5 | -0.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,5-dihydropyrimidin-5-ylium-6-one?
The IUPAC name of 1,5-dihydropyrimidin-5-ylium-6-one (CID 101184477) is 1,5-dihydropyrimidin-5-ylium-6-one.
What is the SMILES notation for 1,5-dihydropyrimidin-5-ylium-6-one?
The canonical SMILES for 1,5-dihydropyrimidin-5-ylium-6-one is O=C1[C+]=CN=CN1.
What is the InChIKey of 1,5-dihydropyrimidin-5-ylium-6-one?
The InChIKey is DBOISQYWTHQFRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H2N2O/c7-4-1-2-5-3-6-4/h2-3H/p+1.
What are the key properties of 1,5-dihydropyrimidin-5-ylium-6-one?
1,5-dihydropyrimidin-5-ylium-6-one has a molecular weight of 95.08 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydropyrimidin-5-ylium-6-one is sourced from PubChem (CID 101184477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).