About 1,3,4-trimethylpyrimidin-1-ium-2-one
1,3,4-trimethylpyrimidin-1-ium-2-one (PubChem CID 3576468) has the molecular formula C7H11N2O+
and a molecular weight of 139.18 g/mol. Its IUPAC name is 1,3,4-trimethylpyrimidin-1-ium-2-one.
Molecular Properties
| Compound Name | 1,3,4-trimethylpyrimidin-1-ium-2-one |
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| PubChem CID | 3576468 |
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| Molecular Formula | C7H11N2O+ |
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| Molecular Weight | 139.18 g/mol |
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| Exact Mass | 139.09 |
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| IUPAC Name | 1,3,4-trimethylpyrimidin-1-ium-2-one |
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| SMILES | Cc1cc[n+](C)c(=O)n1C |
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| InChI | InChI=1S/C7H11N2O/c1-6-4-5-8(2)7(10)9(6)3/h4-5H,1-3H3/q+1 |
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| InChIKey | NKLPQJHGGKWFSP-UHFFFAOYSA-N |
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| XLogP | -0.48 |
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| TPSA | 25.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 139.18 |
| LogP ≤ 5 | -0.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3,4-trimethylpyrimidin-1-ium-2-one?
The IUPAC name of 1,3,4-trimethylpyrimidin-1-ium-2-one (CID 3576468) is 1,3,4-trimethylpyrimidin-1-ium-2-one.
What is the SMILES notation for 1,3,4-trimethylpyrimidin-1-ium-2-one?
The canonical SMILES for 1,3,4-trimethylpyrimidin-1-ium-2-one is Cc1cc[n+](C)c(=O)n1C.
What is the InChIKey of 1,3,4-trimethylpyrimidin-1-ium-2-one?
The InChIKey is NKLPQJHGGKWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O/c1-6-4-5-8(2)7(10)9(6)3/h4-5H,1-3H3/q+1.
What are the key properties of 1,3,4-trimethylpyrimidin-1-ium-2-one?
1,3,4-trimethylpyrimidin-1-ium-2-one has a molecular weight of 139.18 g/mol, XLogP of -0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethylpyrimidin-1-ium-2-one is sourced from PubChem (CID 3576468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).