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

C19H14Br2F9N3O4 — CID 139934281

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

methyl 2-[2-bromo-N-[5-bromo-1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934281) 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-ethyl-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-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• PubChem CID: 139934281
• Molecular Formula: C19H14Br2F9N3O4
• Molecular Weight: 679.13 g/mol
• Exact Mass: 676.92
• IUPAC Name: methyl 2-[2-bromo-N-[5-bromo-1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• SMILES: CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OC)C(=O)OC)nc(C(F)(F)F)c(Br)c1=O
• InChI: InChI=1S/C19H14Br2F9N3O4/c1-4-32-13(34)11(21)12(19(28,29)30)31-16(32)33(14(36-2)15(35)37-3)9-6-7(17(22,23)24)5-8(10(9)20)18(25,26)27/h5-6,14H,4H2,1-3H3
• InChIKey: GQQMNAYYTFRLNF-UHFFFAOYSA-N
• XLogP: 6.13
• 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	6.13
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-ethyl-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-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (CID 139934281) is methyl 2-[2-bromo-N-[5-bromo-1-ethyl-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-ethyl-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-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is CCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OC)C(=O)OC)nc(C(F)(F)F)c(Br)c1=O.

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

The InChIKey is GQQMNAYYTFRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2F9N3O4/c1-4-32-13(34)11(21)12(19(28,29)30)31-16(32)33(14(36-2)15(35)37-3)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-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

methyl 2-[2-bromo-N-[5-bromo-1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 679.13 g/mol, XLogP of 6.13, 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-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is sourced from PubChem (CID 139934281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).