tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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

C49H38ClF3N16O9 — CID 159100149

About tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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

tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 159100149) has the molecular formula C49H38ClF3N16O9 and a molecular weight of 1087.39 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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: tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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: 159100149
• Molecular Formula: C49H38ClF3N16O9
• Molecular Weight: 1087.39 g/mol
• Exact Mass: 1086.26
• IUPAC Name: tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H12ClF3N6O3.C17H17N5O4.C12H9N5O2/c21-15-5-4-12(7-14(15)20(22,23)24)29-19(31)28-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-30-27-10-32-18;1-17(2,3)26-16(23)21-11-5-4-6-12(7-11)25-14-8-13(18-9-19-14)15-22-20-10-24-15;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h1-10H,(H2,28,29,31);4-10H,1-3H3,(H,21,23);1-7H,13H2
• InChIKey: KDEDXGVZCRMNPS-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 327.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.39
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 159100149) is tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 KDEDXGVZCRMNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O3.C17H17N5O4.C12H9N5O2/c21-15-5-4-12(7-14(15)20(22,23)24)29-19(31)28-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-30-27-10-32-18;1-17(2,3)26-16(23)21-11-5-4-6-12(7-11)25-14-8-13(18-9-19-14)15-22-20-10-24-15;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-17-16-7-18-12/h1-10H,(H2,28,29,31);4-10H,1-3H3,(H,21,23);1-7H,13H2.

What are the key properties of tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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?

tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 1087.39 g/mol, XLogP of 11.20, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(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 159100149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).