magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride

C124H177BrCl3MgN30NaO24 — CID 158250797

About magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride

magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride (PubChem CID 158250797) has the molecular formula C124H177BrCl3MgN30NaO24 and a molecular weight of 2705.52 g/mol. Its IUPAC name is magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride
• PubChem CID: 158250797
• Molecular Formula: C124H177BrCl3MgN30NaO24
• Molecular Weight: 2705.52 g/mol
• Exact Mass: 2701.15
• IUPAC Name: magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride
• SMILES: C.C1CCNCC1.C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(Cl)n3)cn2)C1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CNOC.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cl.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1.[Br-].[Mg+2].[Na+].[OH-].[c-]1ccccc1
• InChI: InChI=1S/C20H24N4O3.C17H23ClN6O3.C16H25N5O4.C16H24N4O4.C16H17N3O.C14H20N4O4.C7H7ClN2O2.C6H5.C5H11N.C4H8O.C2H7NO.CH4.BrH.ClH.Mg.Na.H2O/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;1-17(2,3)27-16(25)23-4-5-26-13(9-23)10-24-8-12(7-21-24)6-14-19-11-20-15(18)22-14;1-16(2,3)25-15(23)21-8-6-20(7-9-21)14-17-10-12(11-18-14)13(22)19(4)24-5;1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-2-12-6(11)5-3-9-7(8)10-4-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;;;;;;/h4-8,13-14H,9-12H2,1-3H3;7-8,11,13H,4-6,9-10H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;1,3-4,7-8,11-12H,2,5-6,9-10H2;8-9H,4-7H2,1-3H3,(H,19,20);3-4H,2H2,1H3;1-5H;6H,1-5H2;1-4H2;3H,1-2H3;1H4;2*1H;;;1H2/q;;;;;;;-1;;;;;;;+2;+1;/p-2/t;13-;;;;;;;;;;;;;;;/m.0.............../s1
• InChIKey: HJMRHJLEVUFFNT-SDMJFIFYSA-L
• XLogP: 10.15
• TPSA: 610.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 47
• Rotatable Bonds: 21
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2705.52
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride?

The IUPAC name of magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride (CID 158250797) is magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride.

What is the SMILES notation for magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride?

The canonical SMILES for magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride is C.C1CCNCC1.C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(Cl)n3)cn2)C1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CNOC.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cl.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1.[Br-].[Mg+2].[Na+].[OH-].[c-]1ccccc1.

What is the InChIKey of magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride?

The InChIKey is HJMRHJLEVUFFNT-SDMJFIFYSA-L. The full InChI is InChI=1S/C20H24N4O3.C17H23ClN6O3.C16H25N5O4.C16H24N4O4.C16H17N3O.C14H20N4O4.C7H7ClN2O2.C6H5.C5H11N.C4H8O.C2H7NO.CH4.BrH.ClH.Mg.Na.H2O/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;1-17(2,3)27-16(25)23-4-5-26-13(9-23)10-24-8-12(7-21-24)6-14-19-11-20-15(18)22-14;1-16(2,3)25-15(23)21-8-6-20(7-9-21)14-17-10-12(11-18-14)13(22)19(4)24-5;1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-2-12-6(11)5-3-9-7(8)10-4-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;;;;;;/h4-8,13-14H,9-12H2,1-3H3;7-8,11,13H,4-6,9-10H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;1,3-4,7-8,11-12H,2,5-6,9-10H2;8-9H,4-7H2,1-3H3,(H,19,20);3-4H,2H2,1H3;1-5H;6H,1-5H2;1-4H2;3H,1-2H3;1H4;2*1H;;;1H2/q;;;;;;;-1;;;;;;;+2;+1;/p-2/t;13-;;;;;;;;;;;;;;;/m.0.............../s1.

What are the key properties of magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride?

magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride has a molecular weight of 2705.52 g/mol, XLogP of 10.15, 21 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride is sourced from PubChem (CID 158250797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).