3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C26H20F6N4O5 — CID 118875881

About 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118875881) has the molecular formula C26H20F6N4O5 and a molecular weight of 582.46 g/mol. Its IUPAC name is 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

• Compound Name: 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
• PubChem CID: 118875881
• Molecular Formula: C26H20F6N4O5
• Molecular Weight: 582.46 g/mol
• Exact Mass: 582.13
• IUPAC Name: 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
• SMILES: Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
• InChI: InChI=1S/C26H20F6N4O5/c1-35-22-21(23(38)36(24(35)39)8-3-9-40-14-37)18(10-15-6-7-20(33-12-15)26(30,31)32)19(13-34-22)41-17-5-2-4-16(11-17)25(27,28)29/h2,4-7,11-14H,3,8-10H2,1H3
• InChIKey: XRRZBFUTIPSUHR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?

The IUPAC name of 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118875881) is 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

What is the SMILES notation for 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?

The canonical SMILES for 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.

What is the InChIKey of 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?

The InChIKey is XRRZBFUTIPSUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O5/c1-35-22-21(23(38)36(24(35)39)8-3-9-40-14-37)18(10-15-6-7-20(33-12-15)26(30,31)32)19(13-34-22)41-17-5-2-4-16(11-17)25(27,28)29/h2,4-7,11-14H,3,8-10H2,1H3.

What are the key properties of 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?

3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 582.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118875881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).