[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C13H8F3N3O5 — CID 23989275

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H8F3N3O5/c14-6-1-2-7(10(16)9(6)15)18-8(20)4-24-12(22)5-3-17-13(23)19-11(5)21/h1-3H,4H2,(H,18,20)(H2,17,19,21,23)
InChIKeyBYVVGZNVDVOHCU-UHFFFAOYSA-N
MW343.22 g/mol
LogP0.28
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 23989275) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID23989275
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H8F3N3O5/c14-6-1-2-7(10(16)9(6)15)18-8(20)4-24-12(22)5-3-17-13(23)19-11(5)21/h1-3H,4H2,(H,18,20)(H2,17,19,21,23)
InChIKeyBYVVGZNVDVOHCU-UHFFFAOYSA-N
XLogP0.28
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[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
Ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 25109867

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 23989275) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is BYVVGZNVDVOHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c14-6-1-2-7(10(16)9(6)15)18-8(20)4-24-12(22)5-3-17-13(23)19-11(5)21/h1-3H,4H2,(H,18,20)(H2,17,19,21,23).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).