1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde

C13H10F2N2O3 — CID 166707153

IUPAC1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(CCF)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H10F2N2O3/c14-5-6-16-7-9(8-18)12(19)17(13(16)20)11-3-1-10(15)2-4-11/h1-4,7-8H,5-6H2
InChIKeyVXERAFOOIIWMBN-UHFFFAOYSA-N
MW280.23 g/mol
LogP0.92
Rot. Bonds4

About 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde

1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 166707153) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID166707153
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(CCF)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H10F2N2O3/c14-5-6-16-7-9(8-18)12(19)17(13(16)20)11-3-1-10(15)2-4-11/h1-4,7-8H,5-6H2
InChIKeyVXERAFOOIIWMBN-UHFFFAOYSA-N
XLogP0.92
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde (CID 166707153) is 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde is O=Cc1cn(CCF)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is VXERAFOOIIWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-5-6-16-7-9(8-18)12(19)17(13(16)20)11-3-1-10(15)2-4-11/h1-4,7-8H,5-6H2.
What are the key properties of 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde?
1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 280.23 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 166707153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).