ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate

C20H15F4N5O7S — CID 164936157

About ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate

ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate (PubChem CID 164936157) has the molecular formula C20H15F4N5O7S and a molecular weight of 545.43 g/mol. Its IUPAC name is ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate
• PubChem CID: 164936157
• Molecular Formula: C20H15F4N5O7S
• Molecular Weight: 545.43 g/mol
• Exact Mass: 545.06
• IUPAC Name: ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate
• SMILES: CCOC(=O)COc1ncccc1Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H15F4N5O7S/c1-2-35-17(31)9-36-18-13(4-3-5-26-18)37-14-7-11(10(21)6-12(14)29(33)34)27-16(30)8-15(20(22,23)24)28(25)19(27)32/h3-8H,2,9,25H2,1H3
• InChIKey: SDGUVGJAPVSQNR-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 161.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate?

The IUPAC name of ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate (CID 164936157) is ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate is CCOC(=O)COc1ncccc1Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate?

The InChIKey is SDGUVGJAPVSQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O7S/c1-2-35-17(31)9-36-18-13(4-3-5-26-18)37-14-7-11(10(21)6-12(14)29(33)34)27-16(30)8-15(20(22,23)24)28(25)19(27)32/h3-8H,2,9,25H2,1H3.

What are the key properties of ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate?

ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate has a molecular weight of 545.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-nitrophenyl]sulfanyl-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 164936157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).