sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione

C12H15N2NaO3 — CID 23664950

IUPACsodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione
SMILESCN1C(=O)[N-]C(=O)C(C)(C2=CCCCC2)C1=O.[Na+]
InChIInChI=1S/C12H16N2O3.Na/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16;/h6H,3-5,7H2,1-2H3,(H,13,15,17);/q;+1/p-1
InChIKeySQMCFUSVGSBKFK-UHFFFAOYSA-M
MW258.25 g/mol
LogP-1.01
Rot. Bonds1

About sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione

sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23664950) has the molecular formula C12H15N2NaO3 and a molecular weight of 258.25 g/mol. Its IUPAC name is sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione
PubChem CID23664950
Molecular FormulaC12H15N2NaO3
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namesodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione
SMILESCN1C(=O)[N-]C(=O)C(C)(C2=CCCCC2)C1=O.[Na+]
InChIInChI=1S/C12H16N2O3.Na/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16;/h6H,3-5,7H2,1-2H3,(H,13,15,17);/q;+1/p-1
InChIKeySQMCFUSVGSBKFK-UHFFFAOYSA-M
XLogP-1.01
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione (CID 23664950) is sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione is CN1C(=O)[N-]C(=O)C(C)(C2=CCCCC2)C1=O.[Na+].
What is the InChIKey of sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is SQMCFUSVGSBKFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O3.Na/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16;/h6H,3-5,7H2,1-2H3,(H,13,15,17);/q;+1/p-1.
What are the key properties of sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 258.25 g/mol, XLogP of -1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(cyclohexen-1-yl)-1,5-dimethylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23664950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).