potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide

C85H96BrCl4F6IKN16NaO14 — CID 158541649

IUPACpotassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide
SMILESC.CCC(=O)C(Br)C(=O)OC.CCC(=O)CC(=O)OC.CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.CCc1nc2ncc(Cl)cn2c1C(=O)OC.I.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.Nc1ncc(Cl)cn1.[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C29H27ClF3N5O2.C20H21F3N2O.C10H10ClN3O2.C9H8ClN3O2.C6H9BrO3.C6H10O3.C4H4ClN3.CH4.HI.K.Na.H2O.H/c1-2-24-25(38-15-21(30)14-35-27(38)36-24)26(39)34-13-18-3-5-19(6-4-18)20-11-28(12-20)16-37(17-28)22-7-9-23(10-8-22)40-29(31,32)33;21-20(22,23)26-18-7-5-17(6-8-18)25-12-19(13-25)9-16(10-19)15-3-1-14(11-24)2-4-15;1-3-7-8(9(15)16-2)14-5-6(11)4-12-10(14)13-7;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;1-3-4(8)5(7)6(9)10-2;1-3-5(7)4-6(8)9-2;5-3-1-7-4(6)8-2-3;;;;;;/h3-10,14-15,20H,2,11-13,16-17H2,1H3,(H,34,39);1-8,16H,9-13,24H2;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,14,15);5H,3H2,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,7,8);1H4;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyLIRPFFDUFOMBMY-UHFFFAOYSA-M
MW2090.50 g/mol
LogP11.30
Rot. Bonds21

About potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide

potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide (PubChem CID 158541649) has the molecular formula C85H96BrCl4F6IKN16NaO14 and a molecular weight of 2090.50 g/mol. Its IUPAC name is potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide.

Molecular Properties

Compound Namepotassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide
PubChem CID158541649
Molecular FormulaC85H96BrCl4F6IKN16NaO14
Molecular Weight2090.50 g/mol
Exact Mass2086.37
IUPAC Namepotassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide
SMILESC.CCC(=O)C(Br)C(=O)OC.CCC(=O)CC(=O)OC.CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.CCc1nc2ncc(Cl)cn2c1C(=O)OC.I.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.Nc1ncc(Cl)cn1.[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C29H27ClF3N5O2.C20H21F3N2O.C10H10ClN3O2.C9H8ClN3O2.C6H9BrO3.C6H10O3.C4H4ClN3.CH4.HI.K.Na.H2O.H/c1-2-24-25(38-15-21(30)14-35-27(38)36-24)26(39)34-13-18-3-5-19(6-4-18)20-11-28(12-20)16-37(17-28)22-7-9-23(10-8-22)40-29(31,32)33;21-20(22,23)26-18-7-5-17(6-8-18)25-12-19(13-25)9-16(10-19)15-3-1-14(11-24)2-4-15;1-3-7-8(9(15)16-2)14-5-6(11)4-12-10(14)13-7;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;1-3-4(8)5(7)6(9)10-2;1-3-5(7)4-6(8)9-2;5-3-1-7-4(6)8-2-3;;;;;;/h3-10,14-15,20H,2,11-13,16-17H2,1H3,(H,34,39);1-8,16H,9-13,24H2;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,14,15);5H,3H2,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,7,8);1H4;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyLIRPFFDUFOMBMY-UHFFFAOYSA-M
XLogP11.30
TPSA402.77 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.50
LogP ≤ 511.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide?
The IUPAC name of potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide (CID 158541649) is potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide.
What is the SMILES notation for potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide?
The canonical SMILES for potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide is C.CCC(=O)C(Br)C(=O)OC.CCC(=O)CC(=O)OC.CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.CCc1nc2ncc(Cl)cn2c1C(=O)OC.I.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.Nc1ncc(Cl)cn1.[H-].[K+].[Na+].[OH-].
What is the InChIKey of potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide?
The InChIKey is LIRPFFDUFOMBMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27ClF3N5O2.C20H21F3N2O.C10H10ClN3O2.C9H8ClN3O2.C6H9BrO3.C6H10O3.C4H4ClN3.CH4.HI.K.Na.H2O.H/c1-2-24-25(38-15-21(30)14-35-27(38)36-24)26(39)34-13-18-3-5-19(6-4-18)20-11-28(12-20)16-37(17-28)22-7-9-23(10-8-22)40-29(31,32)33;21-20(22,23)26-18-7-5-17(6-8-18)25-12-19(13-25)9-16(10-19)15-3-1-14(11-24)2-4-15;1-3-7-8(9(15)16-2)14-5-6(11)4-12-10(14)13-7;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;1-3-4(8)5(7)6(9)10-2;1-3-5(7)4-6(8)9-2;5-3-1-7-4(6)8-2-3;;;;;;/h3-10,14-15,20H,2,11-13,16-17H2,1H3,(H,34,39);1-8,16H,9-13,24H2;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,14,15);5H,3H2,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,7,8);1H4;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide?
potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide has a molecular weight of 2090.50 g/mol, XLogP of 11.30, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]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;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydroxide;hydroiodide is sourced from PubChem (CID 158541649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).