[[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate

C21H17ClF9N3O3 — CID 139907513

About [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate

[[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate (PubChem CID 139907513) has the molecular formula C21H17ClF9N3O3 and a molecular weight of 565.82 g/mol. Its IUPAC name is [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate
• PubChem CID: 139907513
• Molecular Formula: C21H17ClF9N3O3
• Molecular Weight: 565.82 g/mol
• Exact Mass: 565.08
• IUPAC Name: [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate
• SMILES: C=Cn1c(NC(OC(=O)C(C)(C)C)c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O
• InChI: InChI=1S/C21H17ClF9N3O3/c1-5-34-15(35)12(22)13(21(29,30)31)32-17(34)33-14(37-16(36)18(2,3)4)10-7-6-9(19(23,24)25)8-11(10)20(26,27)28/h5-8,14H,1H2,2-4H3,(H,32,33)
• InChIKey: HBTCULPHLUFYOK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate?

The IUPAC name of [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate (CID 139907513) is [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate?

The canonical SMILES for [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate is C=Cn1c(NC(OC(=O)C(C)(C)C)c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O.

What is the InChIKey of [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate?

The InChIKey is HBTCULPHLUFYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF9N3O3/c1-5-34-15(35)12(22)13(21(29,30)31)32-17(34)33-14(37-16(36)18(2,3)4)10-7-6-9(19(23,24)25)8-11(10)20(26,27)28/h5-8,14H,1H2,2-4H3,(H,32,33).

What are the key properties of [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate?

[[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate has a molecular weight of 565.82 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139907513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).