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

C13H17N2NaO3 — CID 24834049

IUPACsodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C13H18N2O3.Na/c1-2-6-10-11(16)14-13(18)15(12(10)17)9-7-4-3-5-8-9;/h2,9-10H,1,3-8H2,(H,14,16,18);/q;+1/p-1
InChIKeyZKHWYPZEOYCQBC-UHFFFAOYSA-M
MW272.28 g/mol
LogP-0.62
Rot. Bonds3

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

sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione (PubChem CID 24834049) has the molecular formula C13H17N2NaO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
PubChem CID24834049
Molecular FormulaC13H17N2NaO3
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Namesodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C13H18N2O3.Na/c1-2-6-10-11(16)14-13(18)15(12(10)17)9-7-4-3-5-8-9;/h2,9-10H,1,3-8H2,(H,14,16,18);/q;+1/p-1
InChIKeyZKHWYPZEOYCQBC-UHFFFAOYSA-M
XLogP-0.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
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 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione (CID 24834049) is sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione is C=CCC1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O.[Na+].
What is the InChIKey of sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is ZKHWYPZEOYCQBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N2O3.Na/c1-2-6-10-11(16)14-13(18)15(12(10)17)9-7-4-3-5-8-9;/h2,9-10H,1,3-8H2,(H,14,16,18);/q;+1/p-1.
What are the key properties of sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione?
sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 272.28 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-cyclohexyl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 24834049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).