dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride

C47H67Cl2K2N11O13 — CID 167687629

IUPACdipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride
SMILESCCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCCCC2)nc1.CCOC(=O)c1cnc(N2CCNCC2)nc1.CCOC(C)=O.Cl.O=C(OCc1ccccc1)N1CCNCC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C12H17N3O2.C12H16N2O2.C11H16N4O2.C7H7ClN2O2.C4H8O2.CH2O3.ClH.2K.H/c1-2-17-11(16)10-8-13-12(14-9-10)15-6-4-3-5-7-15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2-17-10(16)9-7-13-11(14-8-9)15-5-3-12-4-6-15;1-2-12-6(11)5-3-9-7(8)10-4-5;1-3-6-4(2)5;2-1-4-3;;;;/h8-9H,2-7H2,1H3;1-5,13H,6-10H2;7-8,12H,2-6H2,1H3;3-4H,2H2,1H3;3H2,1-2H3;1,3H;1H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyBYXASRLGCYAFQH-UHFFFAOYSA-M
MW1143.22 g/mol
LogP-2.21
Rot. Bonds12

About dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride

dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride (PubChem CID 167687629) has the molecular formula C47H67Cl2K2N11O13 and a molecular weight of 1143.22 g/mol. Its IUPAC name is dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride.

Molecular Properties

Compound Namedipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride
PubChem CID167687629
Molecular FormulaC47H67Cl2K2N11O13
Molecular Weight1143.22 g/mol
Exact Mass1141.36
IUPAC Namedipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride
SMILESCCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCCCC2)nc1.CCOC(=O)c1cnc(N2CCNCC2)nc1.CCOC(C)=O.Cl.O=C(OCc1ccccc1)N1CCNCC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C12H17N3O2.C12H16N2O2.C11H16N4O2.C7H7ClN2O2.C4H8O2.CH2O3.ClH.2K.H/c1-2-17-11(16)10-8-13-12(14-9-10)15-6-4-3-5-7-15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2-17-10(16)9-7-13-11(14-8-9)15-5-3-12-4-6-15;1-2-12-6(11)5-3-9-7(8)10-4-5;1-3-6-4(2)5;2-1-4-3;;;;/h8-9H,2-7H2,1H3;1-5,13H,6-10H2;7-8,12H,2-6H2,1H3;3-4H,2H2,1H3;3H2,1-2H3;1,3H;1H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyBYXASRLGCYAFQH-UHFFFAOYSA-M
XLogP-2.21
TPSA291.98 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.22
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-((1-(benzyloxycarbonyl)piperidin-3-yl)methylamino)-2-chloropyrimidine-5-carboxylate
CID 58014939
Benzyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-propan-2-ylpiperidine-1-carboxylate;ethyl 2-[(1-phenylmethoxycarbonyl-4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158084452
lithium;dipotassium;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[3-(hydroxymethyl)-4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide
CID 159443887
Benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride
CID 161002655
2-Chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine
CID 161294790
lithium;dipotassium;2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;oxido formate;hydroxide
CID 167687226

Frequently Asked Questions

What is the IUPAC name of dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride?
The IUPAC name of dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride (CID 167687629) is dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride.
What is the SMILES notation for dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride?
The canonical SMILES for dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride is CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCCCC2)nc1.CCOC(=O)c1cnc(N2CCNCC2)nc1.CCOC(C)=O.Cl.O=C(OCc1ccccc1)N1CCNCC1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride?
The InChIKey is BYXASRLGCYAFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O2.C12H16N2O2.C11H16N4O2.C7H7ClN2O2.C4H8O2.CH2O3.ClH.2K.H/c1-2-17-11(16)10-8-13-12(14-9-10)15-6-4-3-5-7-15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2-17-10(16)9-7-13-11(14-8-9)15-5-3-12-4-6-15;1-2-12-6(11)5-3-9-7(8)10-4-5;1-3-6-4(2)5;2-1-4-3;;;;/h8-9H,2-7H2,1H3;1-5,13H,6-10H2;7-8,12H,2-6H2,1H3;3-4H,2H2,1H3;3H2,1-2H3;1,3H;1H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride?
dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride has a molecular weight of 1143.22 g/mol, XLogP of -2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride is sourced from PubChem (CID 167687629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).