magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide

C46H62BrMgN9O8 — CID 161425372

IUPACmagnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H24N4O3.C16H25N5O4.C6H5.C4H8O.BrH.Mg/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;1-16(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;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4-8,13-14H,9-12H2,1-3H3;10-11H,6-9H2,1-5H3;1-5H;1-4H2;1H;/q;;-1;;;+2/p-1
InChIKeyKOIZHSYXVVORRB-UHFFFAOYSA-M
MW973.27 g/mol
LogP2.84
Rot. Bonds6

About magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide

magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide (PubChem CID 161425372) has the molecular formula C46H62BrMgN9O8 and a molecular weight of 973.27 g/mol. Its IUPAC name is magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide
PubChem CID161425372
Molecular FormulaC46H62BrMgN9O8
Molecular Weight973.27 g/mol
Exact Mass971.38
IUPAC Namemagnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H24N4O3.C16H25N5O4.C6H5.C4H8O.BrH.Mg/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;1-16(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;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4-8,13-14H,9-12H2,1-3H3;10-11H,6-9H2,1-5H3;1-5H;1-4H2;1H;/q;;-1;;;+2/p-1
InChIKeyKOIZHSYXVVORRB-UHFFFAOYSA-M
XLogP2.84
TPSA172.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide with MolForge

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Related Compounds

Tert-butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 118023371
Butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 163282231
tert-Butyl 4-{[(5-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}pyrimidin-2-yl)oxy]-methyl}piperidine-1-carboxylate
CID 25103602
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
CID 118022456
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155795254
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 157249731
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;methane;oxolane
CID 157610583
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
CID 158059736
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;ethane;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;piperidine;hydroxide;hydrochloride
CID 158212034
Tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 158505508
magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-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;piperidine;bromide;hydroxide;hydrochloride
CID 158711496
lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide
CID 158733722

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide?
The IUPAC name of magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide (CID 161425372) is magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide.
What is the SMILES notation for magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide?
The canonical SMILES for magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide is C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CON(C)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide?
The InChIKey is KOIZHSYXVVORRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N4O3.C16H25N5O4.C6H5.C4H8O.BrH.Mg/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;1-16(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;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4-8,13-14H,9-12H2,1-3H3;10-11H,6-9H2,1-5H3;1-5H;1-4H2;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide?
magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide has a molecular weight of 973.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;oxolane;bromide is sourced from PubChem (CID 161425372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).