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

C19H14Br2F9N3O4 — CID 139934286

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

methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (PubChem CID 139934286) has the molecular formula C19H14Br2F9N3O4 and a molecular weight of 679.13 g/mol. Its IUPAC name is methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• PubChem CID: 139934286
• Molecular Formula: C19H14Br2F9N3O4
• Molecular Weight: 679.13 g/mol
• Exact Mass: 676.92
• IUPAC Name: methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• SMILES: CCOC(C(=O)OC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)c1nc(C(F)(F)F)c(Br)c(=O)n1C
• InChI: InChI=1S/C19H14Br2F9N3O4/c1-4-37-14(15(35)36-3)33(16-31-12(19(28,29)30)11(21)13(34)32(16)2)9-6-7(17(22,23)24)5-8(10(9)20)18(25,26)27/h5-6,14H,4H2,1-3H3
• InChIKey: LULCRSHCAQGAKG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	6.04
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 methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The IUPAC name of methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (CID 139934286) is methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

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

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

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

The InChIKey is LULCRSHCAQGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2F9N3O4/c1-4-37-14(15(35)36-3)33(16-31-12(19(28,29)30)11(21)13(34)32(16)2)9-6-7(17(22,23)24)5-8(10(9)20)18(25,26)27/h5-6,14H,4H2,1-3H3.

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

methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate has a molecular weight of 679.13 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is sourced from PubChem (CID 139934286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).