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

C18H12Br2F9N3O4 — CID 139934301

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

methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934301) has the molecular formula C18H12Br2F9N3O4 and a molecular weight of 665.10 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-methoxyacetate.

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-methoxyacetate
• PubChem CID: 139934301
• Molecular Formula: C18H12Br2F9N3O4
• Molecular Weight: 665.10 g/mol
• Exact Mass: 662.91
• IUPAC Name: methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• SMILES: COC(=O)C(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/C18H12Br2F9N3O4/c1-31-12(33)10(20)11(18(27,28)29)30-15(31)32(13(35-2)14(34)36-3)8-5-6(16(21,22)23)4-7(9(8)19)17(24,25)26/h4-5,13H,1-3H3
• InChIKey: GIZSIECZRBHKSF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	5.65
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-methoxyacetate?

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-methoxyacetate (CID 139934301) is methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

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-methoxyacetate?

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-methoxyacetate is COC(=O)C(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-methoxyacetate?

The InChIKey is GIZSIECZRBHKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2F9N3O4/c1-31-12(33)10(20)11(18(27,28)29)30-15(31)32(13(35-2)14(34)36-3)8-5-6(16(21,22)23)4-7(9(8)19)17(24,25)26/h4-5,13H,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-methoxyacetate?

methyl 2-[2-bromo-N-[5-bromo-1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 665.10 g/mol, XLogP of 5.65, 5 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-methoxyacetate is sourced from PubChem (CID 139934301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).