sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione

C16H11N2NaO3 — CID 23678394

IUPACsodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione
SMILESO=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1.[Na+]
InChIInChI=1S/C16H12N2O3.Na/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13;/h1-10H,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyDALJCFUPKQGBLK-UHFFFAOYSA-M
MW302.27 g/mol
LogP-0.87
Rot. Bonds2

About sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione

sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23678394) has the molecular formula C16H11N2NaO3 and a molecular weight of 302.27 g/mol. Its IUPAC name is sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione
PubChem CID23678394
Molecular FormulaC16H11N2NaO3
Molecular Weight302.27 g/mol
Exact Mass302.07
IUPAC Namesodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione
SMILESO=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1.[Na+]
InChIInChI=1S/C16H12N2O3.Na/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13;/h1-10H,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyDALJCFUPKQGBLK-UHFFFAOYSA-M
XLogP-0.87
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 5-0.87
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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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione (CID 23678394) is sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione is O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1.[Na+].
What is the InChIKey of sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is DALJCFUPKQGBLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O3.Na/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13;/h1-10H,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione?
sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 302.27 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-diphenylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23678394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).