sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

C11H15N2NaO3 — CID 14148200

IUPACsodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyLIZXGILRVOONMO-UHFFFAOYSA-M
MW246.24 g/mol
LogP-1.25
Rot. Bonds4

About sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione (PubChem CID 14148200) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
PubChem CID14148200
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyLIZXGILRVOONMO-UHFFFAOYSA-M
XLogP-1.25
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.25
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-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione (CID 14148200) is sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione is C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is LIZXGILRVOONMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 246.24 g/mol, XLogP of -1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-methylpropyl)-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 14148200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).