ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate

C22H20BrClF9N3O4 — CID 139934418

About ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate

ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (PubChem CID 139934418) has the molecular formula C22H20BrClF9N3O4 and a molecular weight of 676.76 g/mol. Its IUPAC name is ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• PubChem CID: 139934418
• Molecular Formula: C22H20BrClF9N3O4
• Molecular Weight: 676.76 g/mol
• Exact Mass: 675.02
• IUPAC Name: ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• SMILES: CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OCC)nc(C(F)(F)F)c(Cl)c1=O
• InChI: InChI=1S/C22H20BrClF9N3O4/c1-4-7-35-16(37)14(24)15(22(31,32)33)34-19(35)36(17(39-5-2)18(38)40-6-3)12-9-10(20(25,26)27)8-11(13(12)23)21(28,29)30/h8-9,17H,4-7H2,1-3H3
• InChIKey: NPQQBJUVXFGTFB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The IUPAC name of ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (CID 139934418) is ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

What is the SMILES notation for ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The canonical SMILES for ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OCC)nc(C(F)(F)F)c(Cl)c1=O.

What is the InChIKey of ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The InChIKey is NPQQBJUVXFGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF9N3O4/c1-4-7-35-16(37)14(24)15(22(31,32)33)34-19(35)36(17(39-5-2)18(38)40-6-3)12-9-10(20(25,26)27)8-11(13(12)23)21(28,29)30/h8-9,17H,4-7H2,1-3H3.

What are the key properties of ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate has a molecular weight of 676.76 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-N-[5-chloro-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is sourced from PubChem (CID 139934418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).