5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid

C26H19F3N4O6 — CID 68798913

About 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid

5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 68798913) has the molecular formula C26H19F3N4O6 and a molecular weight of 540.45 g/mol. Its IUPAC name is 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
• PubChem CID: 68798913
• Molecular Formula: C26H19F3N4O6
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2ccc(CNC(=O)c3cc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(OC(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H19F3N4O6/c27-26(28,29)39-21-10-16(17-8-9-19(24(36)37)30-12-17)6-7-18(21)13-31-23(35)20-11-22(34)33(25(38)32-20)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,31,35)(H,32,38)(H,36,37)
• InChIKey: PJGJXXRTKBTSGA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid (CID 68798913) is 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(CNC(=O)c3cc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(OC(F)(F)F)c2)cn1.

What is the InChIKey of 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid?

The InChIKey is PJGJXXRTKBTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O6/c27-26(28,29)39-21-10-16(17-8-9-19(24(36)37)30-12-17)6-7-18(21)13-31-23(35)20-11-22(34)33(25(38)32-20)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,31,35)(H,32,38)(H,36,37).

What are the key properties of 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid?

5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 540.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68798913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).