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

C22H19BrF9N3O4 — CID 139934361

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

ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (PubChem CID 139934361) has the molecular formula C22H19BrF9N3O4 and a molecular weight of 640.30 g/mol. Its IUPAC name is ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• PubChem CID: 139934361
• Molecular Formula: C22H19BrF9N3O4
• Molecular Weight: 640.30 g/mol
• Exact Mass: 639.04
• IUPAC Name: ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• SMILES: C=CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OCC)nc(C(F)(F)F)cc1=O
• InChI: InChI=1S/C22H19BrF9N3O4/c1-4-7-34-15(36)10-14(22(30,31)32)33-19(34)35(17(38-5-2)18(37)39-6-3)13-9-11(20(24,25)26)8-12(16(13)23)21(27,28)29/h4,8-10,17H,1,5-7H2,2-3H3
• InChIKey: DNXCISGIYGHVKT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.30
LogP ≤ 5	6.31
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-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The IUPAC name of ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (CID 139934361) is ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

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

The canonical SMILES for ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is C=CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OCC)nc(C(F)(F)F)cc1=O.

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

The InChIKey is DNXCISGIYGHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF9N3O4/c1-4-7-34-15(36)10-14(22(30,31)32)33-19(34)35(17(38-5-2)18(37)39-6-3)13-9-11(20(24,25)26)8-12(16(13)23)21(27,28)29/h4,8-10,17H,1,5-7H2,2-3H3.

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

ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate has a molecular weight of 640.30 g/mol, XLogP of 6.31, 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-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is sourced from PubChem (CID 139934361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).