1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione

C13H9FN2O3 — CID 23000354

IUPAC1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione
SMILESCOc1nccc(C(=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H9FN2O3/c1-19-13-15-7-6-10(16-13)12(18)11(17)8-2-4-9(14)5-3-8/h2-7H,1H3
InChIKeyZVAXKTIHWJHIIS-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.69
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione

1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione (PubChem CID 23000354) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione
PubChem CID23000354
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione
SMILESCOc1nccc(C(=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H9FN2O3/c1-19-13-15-7-6-10(16-13)12(18)11(17)8-2-4-9(14)5-3-8/h2-7H,1H3
InChIKeyZVAXKTIHWJHIIS-UHFFFAOYSA-N
XLogP1.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione (CID 23000354) is 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione is COc1nccc(C(=O)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione?
The InChIKey is ZVAXKTIHWJHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c1-19-13-15-7-6-10(16-13)12(18)11(17)8-2-4-9(14)5-3-8/h2-7H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione?
1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione has a molecular weight of 260.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione is sourced from PubChem (CID 23000354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).