tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline

C62H54ClF3N26O9 — CID 160802182

About tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline

tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 160802182) has the molecular formula C62H54ClF3N26O9 and a molecular weight of 1399.73 g/mol. Its IUPAC name is tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 160802182
• Molecular Formula: C62H54ClF3N26O9
• Molecular Weight: 1399.73 g/mol
• Exact Mass: 1398.42
• IUPAC Name: tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C#N)ncn2)c1.Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H12ClF3N8O2.C16H17N7O3.C16H16N4O3.C11H9N7O/c20-14-5-4-11(7-13(14)19(21,22)23)27-18(32)26-10-2-1-3-12(6-10)33-16-8-15(24-9-25-16)17-28-30-31-29-17;1-16(2,3)26-15(24)19-10-5-4-6-11(7-10)25-13-8-12(17-9-18-13)14-20-22-23-21-14;1-16(2,3)23-15(21)20-11-5-4-6-13(7-11)22-14-8-12(9-17)18-10-19-14;12-7-2-1-3-8(4-7)19-10-5-9(13-6-14-10)11-15-17-18-16-11/h1-9H,(H2,26,27,32)(H,28,29,30,31);4-9H,1-3H3,(H,19,24)(H,20,21,22,23);4-8,10H,1-3H3,(H,20,21);1-6H,12H2,(H,15,16,17,18)
• InChIKey: SDFMVRKXVMMYJQ-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 471.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.73
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline (CID 160802182) is tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C#N)ncn2)c1.Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is SDFMVRKXVMMYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N8O2.C16H17N7O3.C16H16N4O3.C11H9N7O/c20-14-5-4-11(7-13(14)19(21,22)23)27-18(32)26-10-2-1-3-12(6-10)33-16-8-15(24-9-25-16)17-28-30-31-29-17;1-16(2,3)26-15(24)19-10-5-4-6-11(7-10)25-13-8-12(17-9-18-13)14-20-22-23-21-14;1-16(2,3)23-15(21)20-11-5-4-6-13(7-11)22-14-8-12(9-17)18-10-19-14;12-7-2-1-3-8(4-7)19-10-5-9(13-6-14-10)11-15-17-18-16-11/h1-9H,(H2,26,27,32)(H,28,29,30,31);4-9H,1-3H3,(H,19,24)(H,20,21,22,23);4-8,10H,1-3H3,(H,20,21);1-6H,12H2,(H,15,16,17,18).

What are the key properties of tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline?

tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1399.73 g/mol, XLogP of 12.08, 15 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 160802182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).