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

C11H17N2NaO3 — CID 13389383

IUPACsodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyBNHGKKNINBGEQL-UHFFFAOYSA-M
MW248.26 g/mol
LogP-1.03
Rot. Bonds4

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

sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione (PubChem CID 13389383) has the molecular formula C11H17N2NaO3 and a molecular weight of 248.26 g/mol. Its IUPAC name is sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
PubChem CID13389383
Molecular FormulaC11H17N2NaO3
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Namesodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyBNHGKKNINBGEQL-UHFFFAOYSA-M
XLogP-1.03
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.03
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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Related Compounds

sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
CID 24834157
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
CID 70470534
sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
CID 23716033
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454
sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
sodium 5-(2-methylpropyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
CID 24834195
sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
CID 24834069
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
bis(5,5-diethylpyrimidin-3-ide-2,4,6-trione);platinum(2+);2-pyridin-2-ylpyridine
CID 139165925
sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
CID 23716065
sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione
CID 24834177
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione (CID 13389383) is sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione is CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione?
The InChIKey is BNHGKKNINBGEQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione?
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione has a molecular weight of 248.26 g/mol, XLogP of -1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 13389383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).