2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline

C87H95Cl4N39O9 — CID 158639892

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline (PubChem CID 158639892) has the molecular formula C87H95Cl4N39O9 and a molecular weight of 1972.79 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline
• PubChem CID: 158639892
• Molecular Formula: C87H95Cl4N39O9
• Molecular Weight: 1972.79 g/mol
• Exact Mass: 1969.69
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline
• SMILES: CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(/N=C/N=C/N)cc1.N/C=N/C=N/c1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.N/C=N/C=N/c1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1.N/C=N/C=N/c1ccc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)cc1.N[C@@H]1CCCC[C@@H]1N.Nc1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C19H16N10O2.C19H25N9O.C15H15ClN6O2.C13H11ClN6O2.C8H8N4.C7H6Cl2N2O2.C6H14N2/c20-10-22-11-24-12-5-7-13(8-6-12)25-18-14(17(21)30)9-23-19(26-18)31-29-16-4-2-1-3-15(16)27-28-29;20-10-23-11-25-12-5-7-13(8-6-12)26-18-14(17(22)29)9-24-19(28-18)27-16-4-2-1-3-15(16)21;1-2-24-14(23)12-7-19-15(16)22-13(12)21-11-5-3-10(4-6-11)20-9-18-8-17;14-13-17-5-10(12(21)22)11(20-13)19-9-3-1-8(2-4-9)18-7-16-6-15;9-7-1-3-8(4-2-7)12-6-10-5-11-12;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-3-1-2-4-6(5)8/h1-11H,(H2,21,30)(H2,20,22,24)(H,23,25,26);5-11,15-16H,1-4,21H2,(H2,22,29)(H2,20,23,25)(H2,24,26,27,28);3-9H,2H2,1H3,(H2,17,18,20)(H,19,21,22);1-7H,(H,21,22)(H2,15,16,18)(H,17,19,20);1-6H,9H2;3H,2H2,1H3;5-6H,1-4,7-8H2/t;15-,16+;;;;;5-,6+/m.0...../s1
• InChIKey: IAFZHMNQEOBSPF-FCCAQOOSSA-N
• XLogP: 11.14
• TPSA: 742.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1972.79
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline (CID 158639892) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline is CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(/N=C/N=C/N)cc1.N/C=N/C=N/c1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1.N/C=N/C=N/c1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1.N/C=N/C=N/c1ccc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)cc1.N[C@@H]1CCCC[C@@H]1N.Nc1ccc(-n2cncn2)cc1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline?

The InChIKey is IAFZHMNQEOBSPF-FCCAQOOSSA-N. The full InChI is InChI=1S/C19H16N10O2.C19H25N9O.C15H15ClN6O2.C13H11ClN6O2.C8H8N4.C7H6Cl2N2O2.C6H14N2/c20-10-22-11-24-12-5-7-13(8-6-12)25-18-14(17(21)30)9-23-19(26-18)31-29-16-4-2-1-3-15(16)27-28-29;20-10-23-11-25-12-5-7-13(8-6-12)26-18-14(17(22)29)9-24-19(28-18)27-16-4-2-1-3-15(16)21;1-2-24-14(23)12-7-19-15(16)22-13(12)21-11-5-3-10(4-6-11)20-9-18-8-17;14-13-17-5-10(12(21)22)11(20-13)19-9-3-1-8(2-4-9)18-7-16-6-15;9-7-1-3-8(4-2-7)12-6-10-5-11-12;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-3-1-2-4-6(5)8/h1-11H,(H2,21,30)(H2,20,22,24)(H,23,25,26);5-11,15-16H,1-4,21H2,(H2,22,29)(H2,20,23,25)(H2,24,26,27,28);3-9H,2H2,1H3,(H2,17,18,20)(H,19,21,22);1-7H,(H,21,22)(H2,15,16,18)(H,17,19,20);1-6H,9H2;3H,2H2,1H3;5-6H,1-4,7-8H2/t;15-,16+;;;;;5-,6+/m.0...../s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 1972.79 g/mol, XLogP of 11.14, 28 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 158639892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).