methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate

C20H14F4N4O8 — CID 154340700

About methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate

methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate (PubChem CID 154340700) has the molecular formula C20H14F4N4O8 and a molecular weight of 514.34 g/mol. Its IUPAC name is methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate
• PubChem CID: 154340700
• Molecular Formula: C20H14F4N4O8
• Molecular Weight: 514.34 g/mol
• Exact Mass: 514.07
• IUPAC Name: methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate
• SMILES: COC(=O)c1nccc(OC)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H14F4N4O8/c1-26-14(20(22,23)24)8-15(29)27(19(26)31)10-7-13(11(28(32)33)6-9(10)21)36-17-12(34-2)4-5-25-16(17)18(30)35-3/h4-8H,1-3H3
• InChIKey: XEESSYVSFQPTCP-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 144.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.34
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate?

The IUPAC name of methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate (CID 154340700) is methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate?

The canonical SMILES for methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate is COC(=O)c1nccc(OC)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1[N+](=O)[O-].

What is the InChIKey of methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate?

The InChIKey is XEESSYVSFQPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O8/c1-26-14(20(22,23)24)8-15(29)27(19(26)31)10-7-13(11(28(32)33)6-9(10)21)36-17-12(34-2)4-5-25-16(17)18(30)35-3/h4-8H,1-3H3.

What are the key properties of methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate?

methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate has a molecular weight of 514.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 154340700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).