2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

C104H154Cl4N28O18 — CID 158917091

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (PubChem CID 158917091) has the molecular formula C104H154Cl4N28O18 and a molecular weight of 2226.37 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
• PubChem CID: 158917091
• Molecular Formula: C104H154Cl4N28O18
• Molecular Weight: 2226.37 g/mol
• Exact Mass: 2223.08
• IUPAC Name: 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
• SMILES: CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N4CCC(CN)CC4)n3)cc2)CC1.CC(C)(C)OC(=O)NCC1CCN(c2nc(Cl)ncc2C(=O)O)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1N1CCC(CNC(=O)OC(C)(C)C)CC1.Cc1ncc(C(N)=O)c(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C23H32N8O2.C18H27ClN4O4.C17H27N5O3.C16H23ClN4O4.C12H17N3O.C11H22N2O2.C7H6Cl2N2O2/c1-16(32)29-10-12-30(13-11-29)19-4-2-18(3-5-19)27-23-26-15-20(21(25)33)22(28-23)31-8-6-17(14-24)7-9-31;1-5-26-15(24)13-11-20-16(19)22-14(13)23-8-6-12(7-9-23)10-21-17(25)27-18(2,3)4;1-11-19-10-13(14(18)23)15(21-11)22-7-5-12(6-8-22)9-20-16(24)25-17(2,3)4;1-16(2,3)25-15(24)19-8-10-4-6-21(7-5-10)12-11(13(22)23)9-18-14(17)20-12;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h2-5,15,17H,6-14,24H2,1H3,(H2,25,33)(H,26,27,28);11-12H,5-10H2,1-4H3,(H,21,25);10,12H,5-9H2,1-4H3,(H2,18,23)(H,20,24);9-10H,4-8H2,1-3H3,(H,19,24)(H,22,23);2-5H,6-9,13H2,1H3;9,12H,4-8H2,1-3H3,(H,13,14);3H,2H2,1H3
• InChIKey: JHJABFGSHDXIQV-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 594.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.37
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (CID 158917091) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N4CCC(CN)CC4)n3)cc2)CC1.CC(C)(C)OC(=O)NCC1CCN(c2nc(Cl)ncc2C(=O)O)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1N1CCC(CNC(=O)OC(C)(C)C)CC1.Cc1ncc(C(N)=O)c(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

The InChIKey is JHJABFGSHDXIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2.C18H27ClN4O4.C17H27N5O3.C16H23ClN4O4.C12H17N3O.C11H22N2O2.C7H6Cl2N2O2/c1-16(32)29-10-12-30(13-11-29)19-4-2-18(3-5-19)27-23-26-15-20(21(25)33)22(28-23)31-8-6-17(14-24)7-9-31;1-5-26-15(24)13-11-20-16(19)22-14(13)23-8-6-12(7-9-23)10-21-17(25)27-18(2,3)4;1-11-19-10-13(14(18)23)15(21-11)22-7-5-12(6-8-22)9-20-16(24)25-17(2,3)4;1-16(2,3)25-15(24)19-8-10-4-6-21(7-5-10)12-11(13(22)23)9-18-14(17)20-12;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h2-5,15,17H,6-14,24H2,1H3,(H2,25,33)(H,26,27,28);11-12H,5-10H2,1-4H3,(H,21,25);10,12H,5-9H2,1-4H3,(H2,18,23)(H,20,24);9-10H,4-8H2,1-3H3,(H,19,24)(H,22,23);2-5H,6-9,13H2,1H3;9,12H,4-8H2,1-3H3,(H,13,14);3H,2H2,1H3.

What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate has a molecular weight of 2226.37 g/mol, XLogP of 12.81, 24 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 158917091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).