1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline

C38H34F3N13O5 — CID 157203766

About 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline

1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 157203766) has the molecular formula C38H34F3N13O5 and a molecular weight of 809.77 g/mol. Its IUPAC name is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 157203766
• Molecular Formula: C38H34F3N13O5
• Molecular Weight: 809.77 g/mol
• Exact Mass: 809.28
• IUPAC Name: 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5nnco5)ncn4)c3)cc(C(F)(F)F)c2)CC1.Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1
• InChI: InChI=1S/C26H25F3N8O3.C12H9N5O2/c1-36-5-7-37(8-6-36)14-17-9-18(26(27,28)29)11-20(10-17)34-25(38)33-19-3-2-4-21(12-19)40-23-13-22(30-15-31-23)24-35-32-16-39-24;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h2-4,9-13,15-16H,5-8,14H2,1H3,(H2,33,34,38);1-7H,13H2
• InChIKey: ARCKYMSOKPMPTD-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 221.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.77
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (CID 157203766) is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is CN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5nnco5)ncn4)c3)cc(C(F)(F)F)c2)CC1.Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.

What is the InChIKey of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is ARCKYMSOKPMPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3.C12H9N5O2/c1-36-5-7-37(8-6-36)14-17-9-18(26(27,28)29)11-20(10-17)34-25(38)33-19-3-2-4-21(12-19)40-23-13-22(30-15-31-23)24-35-32-16-39-24;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h2-4,9-13,15-16H,5-8,14H2,1H3,(H2,33,34,38);1-7H,13H2.

What are the key properties of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline?

1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 809.77 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 157203766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).