lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide

C66H78BrF6LiN14O13 — CID 162024641

IUPAClithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide
SMILESCCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2ncccn12.CCc1nc2ncccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2ncccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.Nc1ncccn1.[Li+].[OH-]
InChIInChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.H2O/c1-2-18-19(29-11-3-10-26-21(29)27-18)20(30)28-12-8-16(9-13-28)31-14-15-4-6-17(7-5-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-9(10(15)16-4-2)14-7-5-6-12-11(14)13-8;1-2-6-7(8(13)14)12-5-3-4-10-9(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-6-2-1-3-7-4;;/h3-7,10-11,16H,2,8-9,12-14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,6,7);;1H2/q;;;;;;+1;/p-1
InChIKeyYVFAYIJAUSXFJS-UHFFFAOYSA-M
MW1476.27 g/mol
LogP7.50
Rot. Bonds19

About lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide

lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide (PubChem CID 162024641) has the molecular formula C66H78BrF6LiN14O13 and a molecular weight of 1476.27 g/mol. Its IUPAC name is lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide
PubChem CID162024641
Molecular FormulaC66H78BrF6LiN14O13
Molecular Weight1476.27 g/mol
Exact Mass1474.51
IUPAC Namelithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide
SMILESCCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2ncccn12.CCc1nc2ncccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2ncccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.Nc1ncccn1.[Li+].[OH-]
InChIInChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.H2O/c1-2-18-19(29-11-3-10-26-21(29)27-18)20(30)28-12-8-16(9-13-28)31-14-15-4-6-17(7-5-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-9(10(15)16-4-2)14-7-5-6-12-11(14)13-8;1-2-6-7(8(13)14)12-5-3-4-10-9(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-6-2-1-3-7-4;;/h3-7,10-11,16H,2,8-9,12-14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,6,7);;1H2/q;;;;;;+1;/p-1
InChIKeyYVFAYIJAUSXFJS-UHFFFAOYSA-M
XLogP7.50
TPSA348.60 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.27
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide with MolForge

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Related Compounds

potassium;sodium;N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;bis(6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid);6-chloro-2-ethyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;5-chloropyrimidin-2-amine;hydride;methane;methyl 2-bromo-3-oxopentanoate;methyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;methyl 3-oxopentanoate;hydroxide
CID 159372388
CID 161271581
CID 161271581
5-Bromopyridin-2-amine;ethyl 6-bromo-3-ethylimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-bromo-2-oxopentanoate;ethyl 3-ethyl-6-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate;3-ethyl-6-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylic acid;ethyl 2-oxopentanoate
CID 159262525

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide?
The IUPAC name of lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide (CID 162024641) is lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide.
What is the SMILES notation for lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide?
The canonical SMILES for lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide is CCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2ncccn12.CCc1nc2ncccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2ncccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.Nc1ncccn1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide?
The InChIKey is YVFAYIJAUSXFJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.H2O/c1-2-18-19(29-11-3-10-26-21(29)27-18)20(30)28-12-8-16(9-13-28)31-14-15-4-6-17(7-5-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-9(10(15)16-4-2)14-7-5-6-12-11(14)13-8;1-2-6-7(8(13)14)12-5-3-4-10-9(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-6-2-1-3-7-4;;/h3-7,10-11,16H,2,8-9,12-14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,6,7);;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide?
lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide has a molecular weight of 1476.27 g/mol, XLogP of 7.50, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-bromo-3-oxopentanoate;ethyl 2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone;pyrimidin-2-amine;4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine;hydroxide is sourced from PubChem (CID 162024641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).