3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid

C24H20F3N3O6 — CID 118065132

About 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118065132) has the molecular formula C24H20F3N3O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid
• PubChem CID: 118065132
• Molecular Formula: C24H20F3N3O6
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.13
• IUPAC Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid
• SMILES: Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(CN4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C24H20F3N3O6/c1-14-16(3-2-4-19(14)24(25,26)27)12-30-20(31)18(21(32)33)13-29(22(30)34)17-7-5-15(6-8-17)11-28-9-10-36-23(28)35/h2-8,13H,9-12H2,1H3,(H,32,33)
• InChIKey: KCIFNRXPKDQAKC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 110.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid (CID 118065132) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(CN4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F.

What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid?

The InChIKey is KCIFNRXPKDQAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O6/c1-14-16(3-2-4-19(14)24(25,26)27)12-30-20(31)18(21(32)33)13-29(22(30)34)17-7-5-15(6-8-17)11-28-9-10-36-23(28)35/h2-8,13H,9-12H2,1H3,(H,32,33).

What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid?

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 503.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).