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

C21H16Br2F9N3O4 — CID 139934438

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

ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934438) has the molecular formula C21H16Br2F9N3O4 and a molecular weight of 705.17 g/mol. Its IUPAC name is ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• PubChem CID: 139934438
• Molecular Formula: C21H16Br2F9N3O4
• Molecular Weight: 705.17 g/mol
• Exact Mass: 702.94
• IUPAC Name: ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• SMILES: C=CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OC)C(=O)OCC)nc(C(F)(F)F)c(Br)c1=O
• InChI: InChI=1S/C21H16Br2F9N3O4/c1-4-6-34-15(36)13(23)14(21(30,31)32)33-18(34)35(16(38-3)17(37)39-5-2)11-8-9(19(24,25)26)7-10(12(11)22)20(27,28)29/h4,7-8,16H,1,5-6H2,2-3H3
• InChIKey: BTEUWMIRBJOACY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	6.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (CID 139934438) is ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

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

The canonical SMILES for ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is C=CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OC)C(=O)OCC)nc(C(F)(F)F)c(Br)c1=O.

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

The InChIKey is BTEUWMIRBJOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2F9N3O4/c1-4-6-34-15(36)13(23)14(21(30,31)32)33-18(34)35(16(38-3)17(37)39-5-2)11-8-9(19(24,25)26)7-10(12(11)22)20(27,28)29/h4,7-8,16H,1,5-6H2,2-3H3.

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

ethyl 2-[2-bromo-N-[5-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 705.17 g/mol, XLogP of 6.68, 8 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-bromo-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is sourced from PubChem (CID 139934438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).