sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione

C11H15N2NaO3 — CID 23705737

IUPACsodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-7-9(14)12-11(16)13(10(7)15)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,12,14,16);/q;+1/p-1
InChIKeyFRFYIJWSMMSWPC-UHFFFAOYSA-M
MW246.24 g/mol
LogP-1.18
Rot. Bonds1

About sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione

sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23705737) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione
PubChem CID23705737
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-7-9(14)12-11(16)13(10(7)15)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,12,14,16);/q;+1/p-1
InChIKeyFRFYIJWSMMSWPC-UHFFFAOYSA-M
XLogP-1.18
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione (CID 23705737) is sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione is CC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+].
What is the InChIKey of sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is FRFYIJWSMMSWPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-7-9(14)12-11(16)13(10(7)15)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,12,14,16);/q;+1/p-1.
What are the key properties of sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione?
sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 246.24 g/mol, XLogP of -1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-cyclohexyl-5-methylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23705737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).