magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride

C111H157BrCl2F3MgN25NaO23- — CID 159316425

About magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride

magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride (PubChem CID 159316425) has the molecular formula C111H157BrCl2F3MgN25NaO23- and a molecular weight of 2464.73 g/mol. Its IUPAC name is magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride
• PubChem CID: 159316425
• Molecular Formula: C111H157BrCl2F3MgN25NaO23-
• Molecular Weight: 2464.73 g/mol
• Exact Mass: 2461.02
• IUPAC Name: magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride
• SMILES: C1CCOC1.CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.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.Fc1cc[c-]cc1.O=C(c1ccc(F)cc1)c1cnc(N2CCNCC2)nc1.[Br-].[CH3-].[Mg+2].[Na+].[OH-]
• InChI: InChI=1S/C20H23FN4O3.C16H25N5O4.C16H24N4O4.C15H15FN4O.C14H20N4O4.C10H19NO2.C7H7ClN2O2.C6H4F.C4H8O.C2H7NO.CH3.BrH.ClH.Mg.Na.H2O/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;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;16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-12-6(11)5-3-9-7(8)10-4-5;7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-3-4-2;;;;;;/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;1-4,9-10,17H,5-8H2;8-9H,4-7H2,1-3H3,(H,19,20);4-8H2,1-3H3;3-4H,2H2,1H3;2-5H;1-4H2;3H,1-2H3;1H3;2*1H;;;1H2/q;;;;;;;-1;;;-1;;;+2;+1;/p-2
• InChIKey: CKAPAAPGCFWHME-UHFFFAOYSA-L
• XLogP: 8.50
• TPSA: 544.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 17
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2464.73
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

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;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride?

The IUPAC name of magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride (CID 159316425) is magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride.

What is the SMILES notation for magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride?

The canonical SMILES for magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride is C1CCOC1.CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.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.Fc1cc[c-]cc1.O=C(c1ccc(F)cc1)c1cnc(N2CCNCC2)nc1.[Br-].[CH3-].[Mg+2].[Na+].[OH-].

What is the InChIKey of magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride?

The InChIKey is CKAPAAPGCFWHME-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23FN4O3.C16H25N5O4.C16H24N4O4.C15H15FN4O.C14H20N4O4.C10H19NO2.C7H7ClN2O2.C6H4F.C4H8O.C2H7NO.CH3.BrH.ClH.Mg.Na.H2O/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;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;16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-12-6(11)5-3-9-7(8)10-4-5;7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-3-4-2;;;;;;/h4-7,12-13H,8-11H2,1-3H3;10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;1-4,9-10,17H,5-8H2;8-9H,4-7H2,1-3H3,(H,19,20);4-8H2,1-3H3;3-4H,2H2,1H3;2-5H;1-4H2;3H,1-2H3;1H3;2*1H;;;1H2/q;;;;;;;-1;;;-1;;;+2;+1;/p-2.

What are the key properties of magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride?

magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride has a molecular weight of 2464.73 g/mol, XLogP of 8.50, 17 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbanide;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;fluorobenzene;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;bromide;hydroxide;hydrochloride is sourced from PubChem (CID 159316425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).