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

C68H64ClF3N24O10 — CID 158103490

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

tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158103490) has the molecular formula C68H64ClF3N24O10 and a molecular weight of 1469.86 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 158103490
• Molecular Formula: C68H64ClF3N24O10
• Molecular Weight: 1469.86 g/mol
• Exact Mass: 1468.49
• IUPAC Name: tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1.CN(C)/C=N/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13ClF3N7O2.C19H23N5O4.C17H18N6O3.C12H10N6O/c21-15-5-4-12(7-14(15)20(22,23)24)30-19(32)29-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-27-10-28-31-18;1-19(2,3)28-18(26)23-13-7-6-8-14(9-13)27-16-10-15(20-11-21-16)17(25)22-12-24(4)5;1-17(2,3)26-16(24)22-11-5-4-6-12(7-11)25-14-8-13(18-9-19-14)15-20-10-21-23-15;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-16-7-17-18-12/h1-10H,(H,27,28,31)(H2,29,30,32);6-12H,1-5H3,(H,23,26);4-10H,1-3H3,(H,22,24)(H,20,21,23);1-7H,13H2,(H,16,17,18)/b;22-12+
• InChIKey: FPOBDYUXMKQKCN-RMRBYUAJSA-N
• XLogP: 13.75
• TPSA: 441.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.86
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline (CID 158103490) is tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1.CN(C)/C=N/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is FPOBDYUXMKQKCN-RMRBYUAJSA-N. The full InChI is InChI=1S/C20H13ClF3N7O2.C19H23N5O4.C17H18N6O3.C12H10N6O/c21-15-5-4-12(7-14(15)20(22,23)24)30-19(32)29-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-27-10-28-31-18;1-19(2,3)28-18(26)23-13-7-6-8-14(9-13)27-16-10-15(20-11-21-16)17(25)22-12-24(4)5;1-17(2,3)26-16(24)22-11-5-4-6-12(7-11)25-14-8-13(18-9-19-14)15-20-10-21-23-15;13-8-2-1-3-9(4-8)19-11-5-10(14-6-15-11)12-16-7-17-18-12/h1-10H,(H,27,28,31)(H2,29,30,32);6-12H,1-5H3,(H,23,26);4-10H,1-3H3,(H,22,24)(H,20,21,23);1-7H,13H2,(H,16,17,18)/b;22-12+;;.

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

tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1469.86 g/mol, XLogP of 13.75, 17 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158103490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).