4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

C87H93Cl4N39O13 — CID 158513243

About 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (PubChem CID 158513243) has the molecular formula C87H93Cl4N39O13 and a molecular weight of 2034.77 g/mol. Its IUPAC name is 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
• PubChem CID: 158513243
• Molecular Formula: C87H93Cl4N39O13
• Molecular Weight: 2034.77 g/mol
• Exact Mass: 2031.66
• IUPAC Name: 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(N=[N+]=[N-])cc2)n1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(N=[N+]=[N-])cc1.[N-]=[N+]=Nc1ccc(N)cc1.[N-]=[N+]=Nc1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.[N-]=[N+]=Nc1ccc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)cc1
• InChI: InChI=1S/C22H29N9O3.C17H12N10O2.C13H11ClN6O2.C11H7ClN6O2.C11H22N2O2.C7H6Cl2N2O2.C6H6N4/c1-22(2,3)34-21(33)28-17-7-5-4-6-16(17)27-20-25-12-15(18(23)32)19(29-20)26-13-8-10-14(11-9-13)30-31-24;18-15(28)12-9-20-17(29-27-14-4-2-1-3-13(14)24-26-27)22-16(12)21-10-5-7-11(8-6-10)23-25-19;1-2-22-12(21)10-7-16-13(14)18-11(10)17-8-3-5-9(6-4-8)19-20-15;12-11-14-5-8(10(19)20)9(16-11)15-6-1-3-7(4-2-6)17-18-13;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-1-3-6(4-2-5)9-10-8/h8-12,16-17H,4-7H2,1-3H3,(H2,23,32)(H,28,33)(H2,25,26,27,29);1-9H,(H2,18,28)(H,20,21,22);3-7H,2H2,1H3,(H,16,17,18);1-5H,(H,19,20)(H,14,15,16);8-9H,4-7,12H2,1-3H3,(H,13,14);3H,2H2,1H3;1-4H,7H2/t16-,17+;;;;8-,9+;;/m1...1../s1
• InChIKey: HLHWRNVAQMOMMX-NYCHPSDOSA-N
• XLogP: 20.81
• TPSA: 777.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.77
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The IUPAC name of 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (CID 158513243) is 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

What is the SMILES notation for 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The canonical SMILES for 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(N=[N+]=[N-])cc2)n1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(N=[N+]=[N-])cc1.[N-]=[N+]=Nc1ccc(N)cc1.[N-]=[N+]=Nc1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.[N-]=[N+]=Nc1ccc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)cc1.

What is the InChIKey of 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The InChIKey is HLHWRNVAQMOMMX-NYCHPSDOSA-N. The full InChI is InChI=1S/C22H29N9O3.C17H12N10O2.C13H11ClN6O2.C11H7ClN6O2.C11H22N2O2.C7H6Cl2N2O2.C6H6N4/c1-22(2,3)34-21(33)28-17-7-5-4-6-16(17)27-20-25-12-15(18(23)32)19(29-20)26-13-8-10-14(11-9-13)30-31-24;18-15(28)12-9-20-17(29-27-14-4-2-1-3-13(14)24-26-27)22-16(12)21-10-5-7-11(8-6-10)23-25-19;1-2-22-12(21)10-7-16-13(14)18-11(10)17-8-3-5-9(6-4-8)19-20-15;12-11-14-5-8(10(19)20)9(16-11)15-6-1-3-7(4-2-6)17-18-13;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-1-3-6(4-2-5)9-10-8/h8-12,16-17H,4-7H2,1-3H3,(H2,23,32)(H,28,33)(H2,25,26,27,29);1-9H,(H2,18,28)(H,20,21,22);3-7H,2H2,1H3,(H,16,17,18);1-5H,(H,19,20)(H,14,15,16);8-9H,4-7,12H2,1-3H3,(H,13,14);3H,2H2,1H3;1-4H,7H2/t16-,17+;;;;8-,9+;;/m1...1../s1.

What are the key properties of 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate has a molecular weight of 2034.77 g/mol, XLogP of 20.81, 26 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 158513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).