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

C21H18Br2F9N3O4 — CID 139934311

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

methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (PubChem CID 139934311) has the molecular formula C21H18Br2F9N3O4 and a molecular weight of 707.18 g/mol. Its IUPAC name is methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• PubChem CID: 139934311
• Molecular Formula: C21H18Br2F9N3O4
• Molecular Weight: 707.18 g/mol
• Exact Mass: 704.95
• IUPAC Name: methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
• SMILES: CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OC)nc(C(F)(F)F)c(Br)c1=O
• InChI: InChI=1S/C21H18Br2F9N3O4/c1-4-6-34-15(36)13(23)14(21(30,31)32)33-18(34)35(16(39-5-2)17(37)38-3)11-8-9(19(24,25)26)7-10(12(11)22)20(27,28)29/h7-8,16H,4-6H2,1-3H3
• InChIKey: ODLKZVTWVAKIDP-UHFFFAOYSA-N
• XLogP: 6.91
• 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	707.18
LogP ≤ 5	6.91
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-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The IUPAC name of methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate (CID 139934311) is methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-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-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate?

The canonical SMILES for methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)C(OCC)C(=O)OC)nc(C(F)(F)F)c(Br)c1=O.

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

The InChIKey is ODLKZVTWVAKIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2F9N3O4/c1-4-6-34-15(36)13(23)14(21(30,31)32)33-18(34)35(16(39-5-2)17(37)38-3)11-8-9(19(24,25)26)7-10(12(11)22)20(27,28)29/h7-8,16H,4-6H2,1-3H3.

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

methyl 2-[2-bromo-N-[5-bromo-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate has a molecular weight of 707.18 g/mol, XLogP of 6.91, 8 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-6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate is sourced from PubChem (CID 139934311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).