magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide

C91H126BrClMgN17NaO18 — CID 158062818

IUPACmagnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccccc1.[Br-].[Mg+2].[Na+].[OH-].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H25N5O4.C16H24N4O4.C14H20N4O4.C12H10.C9H18N2O2.C7H7ClN2O2.C7H8.C6H5.C4H8O.BrH.Mg.Na.H2O/c1-16(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;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-6(11)5-3-9-7(8)10-4-5;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);1-10H;10H,4-7H2,1-3H3;3-4H,2H2,1H3;2-6H,1H3;1-5H;1-4H2;1H;;;1H2/q;;;;;;;-1;;;+2;+1;/p-2
InChIKeyJNPSDZWPLUIXDB-UHFFFAOYSA-L
MW1908.76 g/mol
LogP7.33
Rot. Bonds11

About magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide

magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide (PubChem CID 158062818) has the molecular formula C91H126BrClMgN17NaO18 and a molecular weight of 1908.76 g/mol. Its IUPAC name is magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide.

Molecular Properties

Compound Namemagnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide
PubChem CID158062818
Molecular FormulaC91H126BrClMgN17NaO18
Molecular Weight1908.76 g/mol
Exact Mass1905.81
IUPAC Namemagnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccccc1.[Br-].[Mg+2].[Na+].[OH-].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H25N5O4.C16H24N4O4.C14H20N4O4.C12H10.C9H18N2O2.C7H7ClN2O2.C7H8.C6H5.C4H8O.BrH.Mg.Na.H2O/c1-16(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;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-6(11)5-3-9-7(8)10-4-5;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);1-10H;10H,4-7H2,1-3H3;3-4H,2H2,1H3;2-6H,1H3;1-5H;1-4H2;1H;;;1H2/q;;;;;;;-1;;;+2;+1;/p-2
InChIKeyJNPSDZWPLUIXDB-UHFFFAOYSA-L
XLogP7.33
TPSA401.70 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.76
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

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'}

Analyze magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide?
The IUPAC name of magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide (CID 158062818) is magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide.
What is the SMILES notation for magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide?
The canonical SMILES for magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide is C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccccc1.[Br-].[Mg+2].[Na+].[OH-].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide?
The InChIKey is JNPSDZWPLUIXDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H25N5O4.C16H24N4O4.C14H20N4O4.C12H10.C9H18N2O2.C7H7ClN2O2.C7H8.C6H5.C4H8O.BrH.Mg.Na.H2O/c1-16(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;1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-6(11)5-3-9-7(8)10-4-5;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h10-11H,6-9H2,1-5H3;10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);1-10H;10H,4-7H2,1-3H3;3-4H,2H2,1H3;2-6H,1H3;1-5H;1-4H2;1H;;;1H2/q;;;;;;;-1;;;+2;+1;/p-2.
What are the key properties of magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide?
magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide has a molecular weight of 1908.76 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;sodium;benzene;1,1'-biphenyl;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;toluene;bromide;hydroxide is sourced from PubChem (CID 158062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).