[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C13H9F2N3O5 — CID 23797549

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2N3O5/c14-8-2-1-6(3-9(8)15)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22)
InChIKeyDRJNCIXZERUAEW-UHFFFAOYSA-N
MW325.23 g/mol
LogP0.14
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 23797549) has the molecular formula C13H9F2N3O5 and a molecular weight of 325.23 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID23797549
Molecular FormulaC13H9F2N3O5
Molecular Weight325.23 g/mol
Exact Mass325.05
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2N3O5/c14-8-2-1-6(3-9(8)15)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22)
InChIKeyDRJNCIXZERUAEW-UHFFFAOYSA-N
XLogP0.14
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2397406
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 4851584
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100885
2,4-dioxo-1H-pyrimidine-5-carboxylic acid [2-(2-bromoanilino)-2-oxoethyl] ester
CID 2100932
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447905
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2100846
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2352994
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2436969

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 23797549) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DRJNCIXZERUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O5/c14-8-2-1-6(3-9(8)15)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 325.23 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23797549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).