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

C23H19F3N4O5 — CID 118069823

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118069823) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
• PubChem CID: 118069823
• Molecular Formula: C23H19F3N4O5
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.13
• IUPAC Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
• SMILES: Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CNC(=O)C4)cc3)c2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(32)17(21(33)34)10-29(22(30)35)16-7-5-15(6-8-16)28-11-19(31)27-12-28/h2-8,10H,9,11-12H2,1H3,(H,27,31)(H,33,34)
• InChIKey: LZQGHOJLMDWXQE-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118069823) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CNC(=O)C4)cc3)c2=O)cccc1C(F)(F)F.

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

The InChIKey is LZQGHOJLMDWXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(32)17(21(33)34)10-29(22(30)35)16-7-5-15(6-8-16)28-11-19(31)27-12-28/h2-8,10H,9,11-12H2,1H3,(H,27,31)(H,33,34).

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 488.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 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-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118069823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).