sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione

C9H13N2NaO3 — CID 23667655

IUPACsodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
SMILESCCC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C9H14N2O3.Na/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13;/h5H,4H2,1-3H3,(H2,10,11,12,13,14);/q;+1/p-1
InChIKeyFSOSKSIAEUKJIK-UHFFFAOYSA-M
MW220.20 g/mol
LogP-1.81
Rot. Bonds2

About sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione

sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23667655) has the molecular formula C9H13N2NaO3 and a molecular weight of 220.20 g/mol. Its IUPAC name is sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
PubChem CID23667655
Molecular FormulaC9H13N2NaO3
Molecular Weight220.20 g/mol
Exact Mass220.08
IUPAC Namesodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
SMILESCCC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C9H14N2O3.Na/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13;/h5H,4H2,1-3H3,(H2,10,11,12,13,14);/q;+1/p-1
InChIKeyFSOSKSIAEUKJIK-UHFFFAOYSA-M
XLogP-1.81
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione (CID 23667655) is sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione is CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is FSOSKSIAEUKJIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O3.Na/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13;/h5H,4H2,1-3H3,(H2,10,11,12,13,14);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 220.20 g/mol, XLogP of -1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).