tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline

C68H63ClF3N21O13 — CID 159966115

About tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline

tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 159966115) has the molecular formula C68H63ClF3N21O13 and a molecular weight of 1474.83 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 159966115
• Molecular Formula: C68H63ClF3N21O13
• Molecular Weight: 1474.83 g/mol
• Exact Mass: 1473.46
• IUPAC Name: tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C(=O)NN)ncn2)c1.Cc1nnc(-c2cc(Oc3cccc(N)c3)ncn2)o1.Cc1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)o1.Cc1nnc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)o1
• InChI: InChI=1S/C21H14ClF3N6O3.C18H19N5O4.C16H19N5O4.C13H11N5O2/c1-11-30-31-19(33-11)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)28-20(32)29-13-5-6-16(22)15(8-13)21(23,24)25;1-11-22-23-16(25-11)14-9-15(20-10-19-14)26-13-7-5-6-12(8-13)21-17(24)27-18(2,3)4;1-16(2,3)25-15(23)20-10-5-4-6-11(7-10)24-13-8-12(14(22)21-17)18-9-19-13;1-8-17-18-13(19-8)11-6-12(16-7-15-11)20-10-4-2-3-9(14)5-10/h2-10H,1H3,(H2,28,29,32);5-10H,1-4H3,(H,21,24);4-9H,17H2,1-3H3,(H,20,23)(H,21,22);2-7H,14H2,1H3
• InChIKey: ODYLAGVTKCGAFV-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 455.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.83
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline (CID 159966115) is tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C(=O)NN)ncn2)c1.Cc1nnc(-c2cc(Oc3cccc(N)c3)ncn2)o1.Cc1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)o1.Cc1nnc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)o1.

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

The InChIKey is ODYLAGVTKCGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O3.C18H19N5O4.C16H19N5O4.C13H11N5O2/c1-11-30-31-19(33-11)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)28-20(32)29-13-5-6-16(22)15(8-13)21(23,24)25;1-11-22-23-16(25-11)14-9-15(20-10-19-14)26-13-7-5-6-12(8-13)21-17(24)27-18(2,3)4;1-16(2,3)25-15(23)20-10-5-4-6-11(7-10)24-13-8-12(14(22)21-17)18-9-19-13;1-8-17-18-13(19-8)11-6-12(16-7-15-11)20-10-4-2-3-9(14)5-10/h2-10H,1H3,(H2,28,29,32);5-10H,1-4H3,(H,21,24);4-9H,17H2,1-3H3,(H,20,23)(H,21,22);2-7H,14H2,1H3.

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

tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1474.83 g/mol, XLogP of 14.35, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-(hydrazinecarbonyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 159966115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).