[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C14H9ClF3N3O5 — CID 2100889

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9ClF3N3O5/c15-8-2-1-6(14(16,17)18)3-9(8)20-10(22)5-26-12(24)7-4-19-13(25)21-11(7)23/h1-4H,5H2,(H,20,22)(H2,19,21,23,25)
InChIKeyBRIRSFXHMNAADL-UHFFFAOYSA-N
MW391.69 g/mol
LogP1.53
Rot. Bonds4

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100889) has the molecular formula C14H9ClF3N3O5 and a molecular weight of 391.69 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100889
Molecular FormulaC14H9ClF3N3O5
Molecular Weight391.69 g/mol
Exact Mass391.02
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9ClF3N3O5/c15-8-2-1-6(14(16,17)18)3-9(8)20-10(22)5-26-12(24)7-4-19-13(25)21-11(7)23/h1-4H,5H2,(H,20,22)(H2,19,21,23,25)
InChIKeyBRIRSFXHMNAADL-UHFFFAOYSA-N
XLogP1.53
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.69
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
CID 2367758
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2447931
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3655422
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632686
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632827
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8261421
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8641782
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8641788
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785853
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785856

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100889) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is BRIRSFXHMNAADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O5/c15-8-2-1-6(14(16,17)18)3-9(8)20-10(22)5-26-12(24)7-4-19-13(25)21-11(7)23/h1-4H,5H2,(H,20,22)(H2,19,21,23,25).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 391.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).