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

C104H154ClK2LiN26O29 — CID 159443887

About 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

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 (PubChem CID 159443887) has the molecular formula C104H154ClK2LiN26O29 and a molecular weight of 2353.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159443887
• Molecular Formula: C104H154ClK2LiN26O29
• Molecular Weight: 2353.12 g/mol
• Exact Mass: 2351.05
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1cnc(N2CCN(c3ncc(C(=O)O)cn3)CC2CO)nc1.CCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(c3ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn3)C(CO)C2)nc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C27H39N7O7.C27H39N5O5.C20H27N7O5.C20H33N5O5.C7H7ClN2O2.C2H6O.CH2O3.2K.Li.H2O.H/c1-8-39-21(36)19-13-30-22(31-14-19)32-9-10-33(20(16-32)17-35)23-28-11-18(12-29-23)15-34(24(37)40-26(2,3)4)25(38)41-27(5,6)7;1-26(2,3)36-24(34)32(25(35)37-27(4,5)6)17-21-14-28-23(29-15-21)31-13-12-30(18-22(31)19-33)16-20-10-8-7-9-11-20;1-20(2,3)32-19(31)25-8-13-6-21-18(22-7-13)27-5-4-26(11-15(27)12-28)17-23-9-14(10-24-17)16(29)30;1-19(2,3)29-17(27)25(18(28)30-20(4,5)6)12-14-9-22-16(23-10-14)24-8-7-21-11-15(24)13-26;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-3;2-1-4-3;;;;;/h11-14,20,35H,8-10,15-17H2,1-7H3;7-11,14-15,22,33H,12-13,16-19H2,1-6H3;6-7,9-10,15,28H,4-5,8,11-12H2,1-3H3,(H,25,31)(H,29,30);9-10,15,21,26H,7-8,11-13H2,1-6H3;3-4H,2H2,1H3;3H,2H2,1H3;1,3H;;;;1H2;/q;;;;;;;3*+1;;-1/p-2
• InChIKey: ZUDHOLXFSDCHGG-UHFFFAOYSA-L
• XLogP: -0.08
• TPSA: 691.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 50
• Rotatable Bonds: 26
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2353.12
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	50

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1cnc(N2CCN(c3ncc(C(=O)O)cn3)CC2CO)nc1.CCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(c3ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn3)C(CO)C2)nc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of 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?

The InChIKey is ZUDHOLXFSDCHGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39N7O7.C27H39N5O5.C20H27N7O5.C20H33N5O5.C7H7ClN2O2.C2H6O.CH2O3.2K.Li.H2O.H/c1-8-39-21(36)19-13-30-22(31-14-19)32-9-10-33(20(16-32)17-35)23-28-11-18(12-29-23)15-34(24(37)40-26(2,3)4)25(38)41-27(5,6)7;1-26(2,3)36-24(34)32(25(35)37-27(4,5)6)17-21-14-28-23(29-15-21)31-13-12-30(18-22(31)19-33)16-20-10-8-7-9-11-20;1-20(2,3)32-19(31)25-8-13-6-21-18(22-7-13)27-5-4-26(11-15(27)12-28)17-23-9-14(10-24-17)16(29)30;1-19(2,3)29-17(27)25(18(28)30-20(4,5)6)12-14-9-22-16(23-10-14)24-8-7-21-11-15(24)13-26;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-3;2-1-4-3;;;;;/h11-14,20,35H,8-10,15-17H2,1-7H3;7-11,14-15,22,33H,12-13,16-19H2,1-6H3;6-7,9-10,15,28H,4-5,8,11-12H2,1-3H3,(H,25,31)(H,29,30);9-10,15,21,26H,7-8,11-13H2,1-6H3;3-4H,2H2,1H3;3H,2H2,1H3;1,3H;;;;1H2;/q;;;;;;;3*+1;;-1/p-2.

What are the key properties of 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?

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 has a molecular weight of 2353.12 g/mol, XLogP of -0.08, 26 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159443887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).