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

C38H32ClF3N12O6 — CID 158368138

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

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158368138) has the molecular formula C38H32ClF3N12O6 and a molecular weight of 845.20 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 158368138
• Molecular Formula: C38H32ClF3N12O6
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.22
• IUPAC Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• SMILES: Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1.O=C(Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1OCCN1CCCC1
• InChI: InChI=1S/C26H23ClF3N7O4.C12H9N5O2/c27-19-12-22(39-10-9-37-7-1-2-8-37)20(11-18(19)26(28,29)30)35-25(38)34-16-3-5-17(6-4-16)41-23-13-21(31-14-32-23)24-36-33-15-40-24;13-8-1-3-9(4-2-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h3-6,11-15H,1-2,7-10H2,(H2,34,35,38);1-7H,13H2
• InChIKey: GUGWUDYSASCZTH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 227.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (CID 158368138) is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1.O=C(Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1OCCN1CCCC1.

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

The InChIKey is GUGWUDYSASCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O4.C12H9N5O2/c27-19-12-22(39-10-9-37-7-1-2-8-37)20(11-18(19)26(28,29)30)35-25(38)34-16-3-5-17(6-4-16)41-23-13-21(31-14-32-23)24-36-33-15-40-24;13-8-1-3-9(4-2-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h3-6,11-15H,1-2,7-10H2,(H2,34,35,38);1-7H,13H2.

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

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 845.20 g/mol, XLogP of 8.01, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158368138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).