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

C11H15N2NaO3 — CID 23716065

IUPACsodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
SMILESC=CC(C)C1(CCC)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyMZJLFLFFUXQDOJ-UHFFFAOYSA-M
MW246.24 g/mol
LogP-1.25
Rot. Bonds4

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

sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23716065) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
PubChem CID23716065
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
SMILESC=CC(C)C1(CCC)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyMZJLFLFFUXQDOJ-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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Related Compounds

Talbutal
CID 8275
Secobarbital
CID 5193
Butalbital
CID 2481
Aprobarbital
CID 6464
Allobarbital
CID 5842
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Secobarbital Sodium
CID 14148199
Cyclopentobarbital
CID 6454
Vinylbital
CID 72135
5-(2-Bromo-2-propen-1-yl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 14362
Crotarbital
CID 5364821
5-((1R)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 31143

Frequently Asked Questions

What is the IUPAC name of sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione (CID 23716065) is sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione is C=CC(C)C1(CCC)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is MZJLFLFFUXQDOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione?
sodium 5-but-3-en-2-yl-5-propylpyrimidin-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-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23716065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).