sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate

C16H11N2NaO3 — CID 23703797

IUPACsodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate
SMILESO=C1N=C([O-])NC(=O)C1(c1ccccc1)c1ccccc1.[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-2.65
Rot. Bonds2

About sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate

sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate (PubChem CID 23703797) has the molecular formula C16H11N2NaO3 and a molecular weight of 302.27 g/mol. Its IUPAC name is sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate
PubChem CID23703797
Molecular FormulaC16H11N2NaO3
Molecular Weight302.27 g/mol
Exact Mass302.07
IUPAC Namesodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate
SMILESO=C1N=C([O-])NC(=O)C1(c1ccccc1)c1ccccc1.[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-2.65
TPSA81.59 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 ≤ 5-2.65
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 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate (CID 23703797) is sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate is O=C1N=C([O-])NC(=O)C1(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate?
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 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate?
sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate has a molecular weight of 302.27 g/mol, XLogP of -2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).