tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline

C68H59Cl4F3N24O9 — CID 159904026

About tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline

tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 159904026) has the molecular formula C68H59Cl4F3N24O9 and a molecular weight of 1555.18 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 159904026
• Molecular Formula: C68H59Cl4F3N24O9
• Molecular Weight: 1555.18 g/mol
• Exact Mass: 1552.36
• IUPAC Name: tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(Cl)n2)cc1.Clc1ccnc(Cl)n1.Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1.O=C(Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13ClF3N7O2.C17H18N6O3.C15H16ClN3O3.C12H10N6O.C4H2Cl2N2/c21-16-6-3-13(9-15(16)20(22,23)24)29-19(32)28-12-1-4-14(5-2-12)33-17-7-8-26-18(30-17)31-11-25-10-27-31;1-17(2,3)26-16(24)21-12-4-6-13(7-5-12)25-14-8-9-19-15(22-14)23-11-18-10-20-23;1-15(2,3)22-14(20)18-10-4-6-11(7-5-10)21-12-8-9-17-13(16)19-12;13-9-1-3-10(4-2-9)19-11-5-6-15-12(17-11)18-8-14-7-16-18;5-3-1-2-7-4(6)8-3/h1-11H,(H2,28,29,32);4-11H,1-3H3,(H,21,24);4-9H,1-3H3,(H,18,20);1-8H,13H2;1-2H
• InChIKey: NWIGLJDSRFSZCZ-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 401.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.18
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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 tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline (CID 159904026) is tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(Cl)n2)cc1.Clc1ccnc(Cl)n1.Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1.O=C(Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is NWIGLJDSRFSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O2.C17H18N6O3.C15H16ClN3O3.C12H10N6O.C4H2Cl2N2/c21-16-6-3-13(9-15(16)20(22,23)24)29-19(32)28-12-1-4-14(5-2-12)33-17-7-8-26-18(30-17)31-11-25-10-27-31;1-17(2,3)26-16(24)21-12-4-6-13(7-5-12)25-14-8-9-19-15(22-14)23-11-18-10-20-23;1-15(2,3)22-14(20)18-10-4-6-11(7-5-10)21-12-8-9-17-13(16)19-12;13-9-1-3-10(4-2-9)19-11-5-6-15-12(17-11)18-8-14-7-16-18;5-3-1-2-7-4(6)8-3/h1-11H,(H2,28,29,32);4-11H,1-3H3,(H,21,24);4-9H,1-3H3,(H,18,20);1-8H,13H2;1-2H.

What are the key properties of tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?

tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1555.18 g/mol, XLogP of 15.85, 15 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 159904026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).