sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione

C11H15N2NaO3 — CID 23716060

IUPACsodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
SMILESC=C(C)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-6(2)5-11(7(3)4)8(14)12-10(16)13-9(11)15;/h7H,1,5H2,2-4H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyCAEOOUSYUIEIMO-UHFFFAOYSA-M
MW246.24 g/mol
LogP-1.25
Rot. Bonds3

About sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione

sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23716060) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
PubChem CID23716060
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
SMILESC=C(C)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-6(2)5-11(7(3)4)8(14)12-10(16)13-9(11)15;/h7H,1,5H2,2-4H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyCAEOOUSYUIEIMO-UHFFFAOYSA-M
XLogP-1.25
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione (CID 23716060) is sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione is C=C(C)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is CAEOOUSYUIEIMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-6(2)5-11(7(3)4)8(14)12-10(16)13-9(11)15;/h7H,1,5H2,2-4H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 246.24 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-methylprop-2-enyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23716060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).