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

C21H19ClF9N3O4 — CID 139934325

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

ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934325) has the molecular formula C21H19ClF9N3O4 and a molecular weight of 583.84 g/mol. Its IUPAC name is ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• PubChem CID: 139934325
• Molecular Formula: C21H19ClF9N3O4
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.09
• IUPAC Name: ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• SMILES: CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)C(OC)C(=O)OCC)nc(C(F)(F)F)cc1=O
• InChI: InChI=1S/C21H19ClF9N3O4/c1-4-6-33-14(35)9-13(21(29,30)31)32-18(33)34(16(37-3)17(36)38-5-2)12-8-10(19(23,24)25)7-11(15(12)22)20(26,27)28/h7-9,16H,4-6H2,1-3H3
• InChIKey: VCAIYNNZIAUODZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
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 ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

The IUPAC name of ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (CID 139934325) is ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

What is the SMILES notation for ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

The canonical SMILES for ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is CCCn1c(N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)C(OC)C(=O)OCC)nc(C(F)(F)F)cc1=O.

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

The InChIKey is VCAIYNNZIAUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF9N3O4/c1-4-6-33-14(35)9-13(21(29,30)31)32-18(33)34(16(37-3)17(36)38-5-2)12-8-10(19(23,24)25)7-11(15(12)22)20(26,27)28/h7-9,16H,4-6H2,1-3H3.

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

ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 583.84 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-N-[6-oxo-1-propyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is sourced from PubChem (CID 139934325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).