2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid

C21H16F3N3O6 — CID 24831193

IUPAC2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)13-7-4-8-14(9-13)27-19(32)16(17(30)25-10-15(28)29)18(31)26(20(27)33)11-12-5-2-1-3-6-12/h1-9,31H,10-11H2,(H,25,30)(H,28,29)
InChIKeyWQOSVGKJAPDGNZ-UHFFFAOYSA-N
MW463.37 g/mol
LogP1.59
Rot. Bonds6

About 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid

2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24831193) has the molecular formula C21H16F3N3O6 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24831193
Molecular FormulaC21H16F3N3O6
Molecular Weight463.37 g/mol
Exact Mass463.10
IUPAC Name2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)13-7-4-8-14(9-13)27-19(32)16(17(30)25-10-15(28)29)18(31)26(20(27)33)11-12-5-2-1-3-6-12/h1-9,31H,10-11H2,(H,25,30)(H,28,29)
InChIKeyWQOSVGKJAPDGNZ-UHFFFAOYSA-N
XLogP1.59
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 24831193) is 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is WQOSVGKJAPDGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6/c22-21(23,24)13-7-4-8-14(9-13)27-19(32)16(17(30)25-10-15(28)29)18(31)26(20(27)33)11-12-5-2-1-3-6-12/h1-9,31H,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 463.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24831193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).