3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline

C27H29F4N5O — CID 59151113

About 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline

3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 59151113) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline
• PubChem CID: 59151113
• Molecular Formula: C27H29F4N5O
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline
• SMILES: CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2CC)n1
• InChI: InChI=1S/C27H29F4N5O/c1-3-18-12-22(34-21-7-5-6-20(13-21)27(29,30)31)9-8-19(18)14-32-16-25-33-15-24(28)26(35-25)36-10-11-37-17-23(36)4-2/h5-9,12-15,23,34H,3-4,10-11,16-17H2,1-2H3/b32-14+
• InChIKey: JPGVUJGLAAOLHZ-HIWRWHBISA-N
• XLogP: 6.17
• TPSA: 62.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline?

The IUPAC name of 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline (CID 59151113) is 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline.

What is the SMILES notation for 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline?

The canonical SMILES for 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline is CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2CC)n1.

What is the InChIKey of 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline?

The InChIKey is JPGVUJGLAAOLHZ-HIWRWHBISA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-3-18-12-22(34-21-7-5-6-20(13-21)27(29,30)31)9-8-19(18)14-32-16-25-33-15-24(28)26(35-25)36-10-11-37-17-23(36)4-2/h5-9,12-15,23,34H,3-4,10-11,16-17H2,1-2H3/b32-14+.

What are the key properties of 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline?

3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 515.56 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 59151113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).