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

C12H11N2NaO3 — CID 23674889

IUPACsodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
SMILESCCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyWRLGYAWRGXKSKG-UHFFFAOYSA-M
MW254.22 g/mol
LogP-3.29
Rot. Bonds2

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

sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate (PubChem CID 23674889) has the molecular formula C12H11N2NaO3 and a molecular weight of 254.22 g/mol. Its IUPAC name is sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
PubChem CID23674889
Molecular FormulaC12H11N2NaO3
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Namesodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
SMILESCCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyWRLGYAWRGXKSKG-UHFFFAOYSA-M
XLogP-3.29
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-3.29
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-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate (CID 23674889) is sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate is CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate?
The InChIKey is WRLGYAWRGXKSKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate?
sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate has a molecular weight of 254.22 g/mol, XLogP of -3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23674889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).