sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione

C10H15N2NaO3 — CID 24834177

IUPACsodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione
SMILESCCC(CC)C1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3.Na/c1-4-6(5-2)10(3)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyDHQZYPUEHAOMBH-UHFFFAOYSA-M
MW234.23 g/mol
LogP-1.42
Rot. Bonds3

About sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione

sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione (PubChem CID 24834177) has the molecular formula C10H15N2NaO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione
PubChem CID24834177
Molecular FormulaC10H15N2NaO3
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namesodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione
SMILESCCC(CC)C1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3.Na/c1-4-6(5-2)10(3)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyDHQZYPUEHAOMBH-UHFFFAOYSA-M
XLogP-1.42
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-1.42
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-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
sodium 5-(2-methylpropyl)-5-propan-2-ylpyrimidin-3-ide-2,4,6-trione
CID 24834195
sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
CID 24834157
sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
CID 23716065
sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
CID 24834069
sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
CID 23716033
3-(1-hydroxypentan-3-yl)-3-methyl-1H-indol-2-one
CID 102522956
sodium 1,4-dimethyl-3-propan-2-yl-7-aza-9-azanidaspiro[4.5]decane-6,8,10-trione
CID 23713026
bis(5,5-diethylpyrimidin-3-ide-2,4,6-trione);platinum(2+);2-pyridin-2-ylpyridine
CID 139165925
3-butan-2-yl-3-methyl-1H-indol-2-one
CID 70850477
2-butan-2-yl-2-pentan-3-ylindene-1,3-dione
CID 144627874

Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione (CID 24834177) is sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione is CCC(CC)C1(C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is DHQZYPUEHAOMBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O3.Na/c1-4-6(5-2)10(3)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione?
sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 234.23 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-5-pentan-3-ylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 24834177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).