3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C15H14FN3O4 — CID 146425707

IUPAC3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCN1CC(n2cc(C(=O)O)c(=O)n(-c3ccc(F)cc3)c2=O)C1
InChIInChI=1S/C15H14FN3O4/c1-17-6-11(7-17)18-8-12(14(21)22)13(20)19(15(18)23)10-4-2-9(16)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,21,22)
InChIKeyDSNWAGXVPWSBQB-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.32
Rot. Bonds3

About 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 146425707) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID146425707
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCN1CC(n2cc(C(=O)O)c(=O)n(-c3ccc(F)cc3)c2=O)C1
InChIInChI=1S/C15H14FN3O4/c1-17-6-11(7-17)18-8-12(14(21)22)13(20)19(15(18)23)10-4-2-9(16)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,21,22)
InChIKeyDSNWAGXVPWSBQB-UHFFFAOYSA-N
XLogP0.32
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 146425707) is 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid is CN1CC(n2cc(C(=O)O)c(=O)n(-c3ccc(F)cc3)c2=O)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is DSNWAGXVPWSBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c1-17-6-11(7-17)18-8-12(14(21)22)13(20)19(15(18)23)10-4-2-9(16)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 319.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(1-methylazetidin-3-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 146425707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).