sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione

C16H16FN2NaO4 — CID 23703984

IUPACsodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCCC(=O)c2ccc(F)cc2)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C16H17FN2O4.Na/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10;/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23);/q;+1/p-1
InChIKeyJXPRQOJYOYROLN-UHFFFAOYSA-M
MW342.30 g/mol
LogP-0.27
Rot. Bonds6

About sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione

sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione (PubChem CID 23703984) has the molecular formula C16H16FN2NaO4 and a molecular weight of 342.30 g/mol. Its IUPAC name is sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione
PubChem CID23703984
Molecular FormulaC16H16FN2NaO4
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Namesodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CCCC(=O)c2ccc(F)cc2)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C16H17FN2O4.Na/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10;/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23);/q;+1/p-1
InChIKeyJXPRQOJYOYROLN-UHFFFAOYSA-M
XLogP-0.27
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione (CID 23703984) is sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione is CCC1(CCCC(=O)c2ccc(F)cc2)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione?
The InChIKey is JXPRQOJYOYROLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17FN2O4.Na/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10;/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione?
sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione has a molecular weight of 342.30 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]pyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23703984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).