dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide

C81H100BCl2F9KLi2N23O19S2 — CID 167688407

About dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide

dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide (PubChem CID 167688407) has the molecular formula C81H100BCl2F9KLi2N23O19S2 and a molecular weight of 2069.65 g/mol. Its IUPAC name is dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide.

Molecular Properties

• Compound Name: dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide
• PubChem CID: 167688407
• Molecular Formula: C81H100BCl2F9KLi2N23O19S2
• Molecular Weight: 2069.65 g/mol
• Exact Mass: 2067.63
• IUPAC Name: dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide
• SMILES: CCOC(=O)CC(=O)CC.CCOC(=O)c1c(CC)nc2ncc(COC)cn12.CCOC(=O)c1c(CC)nc2ncc(Cl)cn12.CCc1nc2ncc(COC)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(COC)cn2c1C(=O)[O-].FB(F)F.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.Nc1ncc(Cl)cn1.[CH2-]OC.[K+].[Li+].[Li+].[OH-]
• InChI: InChI=1S/C22H24F3N7O4S.C13H17N3O3.C11H12ClN3O2.C11H13F3N4O2S.C11H13N3O3.C7H12O3.C4H4ClN3.C2H5O.BF3.K.2Li.H2O/c1-3-18-19(31-12-16(13-36-2)11-27-21(31)29-18)20(33)26-10-15-4-6-17(7-5-15)32-9-8-30(14-28-32)37(34,35)22(23,24)25;1-4-10-11(12(17)19-5-2)16-7-9(8-18-3)6-14-13(16)15-10;1-3-8-9(10(16)17-4-2)15-6-7(12)5-13-11(15)14-8;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;1-3-8-9(10(15)16)14-5-7(6-17-2)4-12-11(14)13-8;1-3-6(8)5-7(9)10-4-2;5-3-1-7-4(6)8-2-3;1-3-2;2-1(3)4;;;;/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,26,33);6-7H,4-5,8H2,1-3H3;5-6H,3-4H2,1-2H3;1-4,8H,5-7,15H2;4-5H,3,6H2,1-2H3,(H,15,16);3-5H2,1-2H3;1-2H,(H2,6,7,8);1H2,2H3;;;;;1H2/q;;;;;;;-1;;3*+1;/p-2
• InChIKey: AKJYPVCTQWVLIT-UHFFFAOYSA-L
• XLogP: 0.65
• TPSA: 536.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2069.65
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide?

The IUPAC name of dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide (CID 167688407) is dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide.

What is the SMILES notation for dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide?

The canonical SMILES for dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide is CCOC(=O)CC(=O)CC.CCOC(=O)c1c(CC)nc2ncc(COC)cn12.CCOC(=O)c1c(CC)nc2ncc(Cl)cn12.CCc1nc2ncc(COC)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(COC)cn2c1C(=O)[O-].FB(F)F.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.Nc1ncc(Cl)cn1.[CH2-]OC.[K+].[Li+].[Li+].[OH-].

What is the InChIKey of dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide?

The InChIKey is AKJYPVCTQWVLIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24F3N7O4S.C13H17N3O3.C11H12ClN3O2.C11H13F3N4O2S.C11H13N3O3.C7H12O3.C4H4ClN3.C2H5O.BF3.K.2Li.H2O/c1-3-18-19(31-12-16(13-36-2)11-27-21(31)29-18)20(33)26-10-15-4-6-17(7-5-15)32-9-8-30(14-28-32)37(34,35)22(23,24)25;1-4-10-11(12(17)19-5-2)16-7-9(8-18-3)6-14-13(16)15-10;1-3-8-9(10(16)17-4-2)15-6-7(12)5-13-11(15)14-8;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;1-3-8-9(10(15)16)14-5-7(6-17-2)4-12-11(14)13-8;1-3-6(8)5-7(9)10-4-2;5-3-1-7-4(6)8-2-3;1-3-2;2-1(3)4;;;;/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,26,33);6-7H,4-5,8H2,1-3H3;5-6H,3-4H2,1-2H3;1-4,8H,5-7,15H2;4-5H,3,6H2,1-2H3,(H,15,16);3-5H2,1-2H3;1-2H,(H2,6,7,8);1H2,2H3;;;;;1H2/q;;;;;;;-1;;3*+1;/p-2.

What are the key properties of dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide?

dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide has a molecular weight of 2069.65 g/mol, XLogP of 0.65, 27 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;potassium;5-chloropyrimidin-2-amine;ethyl 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)imidazo[1,2-a]pyrimidine-3-carboxylate;2-ethyl-6-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;ethyl 3-oxopentanoate;methanidyloxymethane;trifluoroborane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydroxide is sourced from PubChem (CID 167688407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).