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

C20H17BrF9N3O4 — CID 139934359

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

ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (PubChem CID 139934359) has the molecular formula C20H17BrF9N3O4 and a molecular weight of 614.26 g/mol. Its IUPAC name is ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• PubChem CID: 139934359
• Molecular Formula: C20H17BrF9N3O4
• Molecular Weight: 614.26 g/mol
• Exact Mass: 613.03
• IUPAC Name: ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• SMILES: CCOC(=O)C(OCC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)c1nc(C(F)(F)F)cc(=O)n1C
• InChI: InChI=1S/C20H17BrF9N3O4/c1-4-36-15(16(35)37-5-2)33(17-31-12(20(28,29)30)8-13(34)32(17)3)11-7-9(18(22,23)24)6-10(14(11)21)19(25,26)27/h6-8,15H,4-5H2,1-3H3
• InChIKey: UHZXICPVYOEGOO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.26
LogP ≤ 5	5.66
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-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The IUPAC name of ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (CID 139934359) is ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

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

The canonical SMILES for ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is CCOC(=O)C(OCC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)c1nc(C(F)(F)F)cc(=O)n1C.

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

The InChIKey is UHZXICPVYOEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF9N3O4/c1-4-36-15(16(35)37-5-2)33(17-31-12(20(28,29)30)8-13(34)32(17)3)11-7-9(18(22,23)24)6-10(14(11)21)19(25,26)27/h6-8,15H,4-5H2,1-3H3.

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

ethyl 2-[2-bromo-N-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate has a molecular weight of 614.26 g/mol, XLogP of 5.66, 7 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-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is sourced from PubChem (CID 139934359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).