sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione

C8H11N2NaO4 — CID 24834157

IUPACsodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCO)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C8H12N2O4.Na/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13;/h11H,2-4H2,1H3,(H2,9,10,12,13,14);/q;+1/p-1
InChIKeyYORQJLWHWLXFIR-UHFFFAOYSA-M
MW222.18 g/mol
LogP-3.08
Rot. Bonds3

About sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione

sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione (PubChem CID 24834157) has the molecular formula C8H11N2NaO4 and a molecular weight of 222.18 g/mol. Its IUPAC name is sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
PubChem CID24834157
Molecular FormulaC8H11N2NaO4
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Namesodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCO)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C8H12N2O4.Na/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13;/h11H,2-4H2,1H3,(H2,9,10,12,13,14);/q;+1/p-1
InChIKeyYORQJLWHWLXFIR-UHFFFAOYSA-M
XLogP-3.08
TPSA97.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-3.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione (CID 24834157) is sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione is CCC1(CCO)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione?
The InChIKey is YORQJLWHWLXFIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O4.Na/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13;/h11H,2-4H2,1H3,(H2,9,10,12,13,14);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione?
sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione has a molecular weight of 222.18 g/mol, XLogP of -3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 24834157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).