dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate

C94H141BrCl3FK2N19NaO19 — CID 167561484

IUPACdipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate
SMILESCC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2)nc1)C(=O)OC(C)(C)C.Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1.O=CO[O-].[2H]CF.[H-].[H-].[K+].[K+].[Na+].c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C26H37N5O4.C19H31N5O4.C15H22ClN3O4.C11H16N2.C11H20O4.C5H4BrClN2.C5H5ClN2.CH3F.CH2O3.2K.Na.2H/c1-25(2,3)34-23(32)31(24(33)35-26(4,5)6)19-21-16-27-22(28-17-21)30-14-12-29(13-15-30)18-20-10-8-7-9-11-20;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)13-14-11-21-15(22-12-14)23-9-7-20-8-10-23;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;6-1-4-2-8-5(7)9-3-4;1-4-2-7-5(6)8-3-4;1-2;2-1-4-3;;;;;/h7-11,16-17H,12-15,18-19H2,1-6H3;11-12,20H,7-10,13H2,1-6H3;7-8H,9H2,1-6H3;1-5,12H,6-10H2;7H2,1-6H3;2-3H,1H2;2-3H,1H3;1H3;1,3H;;;;;/q;;;;;;;;;3*+1;2*-1/p-1/i;;;;;;;1D;;;;;;
InChIKeyWSOXAEMUBSMXIQ-AGKZLUNBSA-M
MW2148.73 g/mol
LogP7.70
Rot. Bonds16

About dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate

dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate (PubChem CID 167561484) has the molecular formula C94H141BrCl3FK2N19NaO19 and a molecular weight of 2148.73 g/mol. Its IUPAC name is dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate
PubChem CID167561484
Molecular FormulaC94H141BrCl3FK2N19NaO19
Molecular Weight2148.73 g/mol
Exact Mass2144.81
IUPAC Namedipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate
SMILESCC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2)nc1)C(=O)OC(C)(C)C.Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1.O=CO[O-].[2H]CF.[H-].[H-].[K+].[K+].[Na+].c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C26H37N5O4.C19H31N5O4.C15H22ClN3O4.C11H16N2.C11H20O4.C5H4BrClN2.C5H5ClN2.CH3F.CH2O3.2K.Na.2H/c1-25(2,3)34-23(32)31(24(33)35-26(4,5)6)19-21-16-27-22(28-17-21)30-14-12-29(13-15-30)18-20-10-8-7-9-11-20;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)13-14-11-21-15(22-12-14)23-9-7-20-8-10-23;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;6-1-4-2-8-5(7)9-3-4;1-4-2-7-5(6)8-3-4;1-2;2-1-4-3;;;;;/h7-11,16-17H,12-15,18-19H2,1-6H3;11-12,20H,7-10,13H2,1-6H3;7-8H,9H2,1-6H3;1-5,12H,6-10H2;7H2,1-6H3;2-3H,1H2;2-3H,1H3;1H3;1,3H;;;;;/q;;;;;;;;;3*+1;2*-1/p-1/i;;;;;;;1D;;;;;;
InChIKeyWSOXAEMUBSMXIQ-AGKZLUNBSA-M
XLogP7.70
TPSA435.40 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.73
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate with MolForge

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Related Compounds

dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate
CID 157389843
dipotassium;acetonitrile;1-benzylpiperazine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-methylcarbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-methyl-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;(2-chloropyrimidin-5-yl)methanamine;ethyl acetate;hydride;methanol;oxido formate;oxolane;dihydrochloride
CID 163921162

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate?
The IUPAC name of dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate (CID 167561484) is dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate.
What is the SMILES notation for dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate?
The canonical SMILES for dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate is CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2)nc1)C(=O)OC(C)(C)C.Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1.O=CO[O-].[2H]CF.[H-].[H-].[K+].[K+].[Na+].c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate?
The InChIKey is WSOXAEMUBSMXIQ-AGKZLUNBSA-M. The full InChI is InChI=1S/C26H37N5O4.C19H31N5O4.C15H22ClN3O4.C11H16N2.C11H20O4.C5H4BrClN2.C5H5ClN2.CH3F.CH2O3.2K.Na.2H/c1-25(2,3)34-23(32)31(24(33)35-26(4,5)6)19-21-16-27-22(28-17-21)30-14-12-29(13-15-30)18-20-10-8-7-9-11-20;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)13-14-11-21-15(22-12-14)23-9-7-20-8-10-23;1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;6-1-4-2-8-5(7)9-3-4;1-4-2-7-5(6)8-3-4;1-2;2-1-4-3;;;;;/h7-11,16-17H,12-15,18-19H2,1-6H3;11-12,20H,7-10,13H2,1-6H3;7-8H,9H2,1-6H3;1-5,12H,6-10H2;7H2,1-6H3;2-3H,1H2;2-3H,1H3;1H3;1,3H;;;;;/q;;;;;;;;;3*+1;2*-1/p-1/i;;;;;;;1D;;;;;;.
What are the key properties of dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate?
dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate has a molecular weight of 2148.73 g/mol, XLogP of 7.70, 16 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;1-benzylpiperazine;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[[2-(4-benzylpiperazin-1-yl)pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]carbamate;2-chloro-5-methylpyrimidine;deuterio(fluoro)methane;ditert-butyl propanedioate;hydride;oxido formate is sourced from PubChem (CID 167561484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).