sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione

C10H13N2NaO3 — CID 23716008

IUPACsodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione
SMILESC=CC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyRCGZERMGPJJBSZ-UHFFFAOYSA-M
MW232.21 g/mol
LogP-1.64
Rot. Bonds3

About sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione

sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23716008) has the molecular formula C10H13N2NaO3 and a molecular weight of 232.21 g/mol. Its IUPAC name is sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione
PubChem CID23716008
Molecular FormulaC10H13N2NaO3
Molecular Weight232.21 g/mol
Exact Mass232.08
IUPAC Namesodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione
SMILESC=CC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyRCGZERMGPJJBSZ-UHFFFAOYSA-M
XLogP-1.64
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
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-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione (CID 23716008) is sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione is C=CC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is RCGZERMGPJJBSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione?
sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 232.21 g/mol, XLogP of -1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-but-3-en-2-yl-5-ethylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23716008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).