[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C15H11ClF3N3O5 — CID 7632827

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C(COC(=O)Cn1ccc(=O)[nH]c1=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H11ClF3N3O5/c16-9-3-1-2-8(15(17,18)19)13(9)20-11(24)7-27-12(25)6-22-5-4-10(23)21-14(22)26/h1-5H,6-7H2,(H,20,24)(H,21,23,26)
InChIKeyWHHONHXMMCOYIW-UHFFFAOYSA-N
MW405.72 g/mol
LogP1.39
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7632827) has the molecular formula C15H11ClF3N3O5 and a molecular weight of 405.72 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7632827
Molecular FormulaC15H11ClF3N3O5
Molecular Weight405.72 g/mol
Exact Mass405.03
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C(COC(=O)Cn1ccc(=O)[nH]c1=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H11ClF3N3O5/c16-9-3-1-2-8(15(17,18)19)13(9)20-11(24)7-27-12(25)6-22-5-4-10(23)21-14(22)26/h1-5H,6-7H2,(H,20,24)(H,21,23,26)
InChIKeyWHHONHXMMCOYIW-UHFFFAOYSA-N
XLogP1.39
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7632827) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is O=C(COC(=O)Cn1ccc(=O)[nH]c1=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is WHHONHXMMCOYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O5/c16-9-3-1-2-8(15(17,18)19)13(9)20-11(24)7-27-12(25)6-22-5-4-10(23)21-14(22)26/h1-5H,6-7H2,(H,20,24)(H,21,23,26).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 405.72 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).