lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate

C36H49LiN12O10 — CID 167696930

About lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate

lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate (PubChem CID 167696930) has the molecular formula C36H49LiN12O10 and a molecular weight of 816.80 g/mol. Its IUPAC name is lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate
• PubChem CID: 167696930
• Molecular Formula: C36H49LiN12O10
• Molecular Weight: 816.80 g/mol
• Exact Mass: 816.39
• IUPAC Name: lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate
• SMILES: CCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2cc(C)nc(C)n2)n1.Cc1cc(-n2nc(C(=O)O)cc2C)nc(C)n1.Cc1cc(NN)nc(C)n1.O.[Li+].[OH-]
• InChI: InChI=1S/C12H14N4O2.C11H12N4O2.C7H10O4.C6H10N4.Li.2H2O/c1-7-5-11(14-9(3)13-7)16-8(2)6-10(15-16)12(17)18-4;1-6-4-10(13-8(3)12-6)15-7(2)5-9(14-15)11(16)17;1-3-11-7(10)6(9)4-5(2)8;1-4-3-6(10-7)9-5(2)8-4;;;/h5-6H,1-4H3;4-5H,1-3H3,(H,16,17);3-4H2,1-2H3;3H,7H2,1-2H3,(H,8,9,10);;2*1H2/q;;;;+1;;/p-1
• InChIKey: FCSTYWSXKFZAGR-UHFFFAOYSA-M
• XLogP: -0.86
• TPSA: 336.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.80
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate (CID 167696930) is lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate.

What is the SMILES notation for lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate?

The canonical SMILES for lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate is CCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2cc(C)nc(C)n2)n1.Cc1cc(-n2nc(C(=O)O)cc2C)nc(C)n1.Cc1cc(NN)nc(C)n1.O.[Li+].[OH-].

What is the InChIKey of lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate?

The InChIKey is FCSTYWSXKFZAGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N4O2.C11H12N4O2.C7H10O4.C6H10N4.Li.2H2O/c1-7-5-11(14-9(3)13-7)16-8(2)6-10(15-16)12(17)18-4;1-6-4-10(13-8(3)12-6)15-7(2)5-9(14-15)11(16)17;1-3-11-7(10)6(9)4-5(2)8;1-4-3-6(10-7)9-5(2)8-4;;;/h5-6H,1-4H3;4-5H,1-3H3,(H,16,17);3-4H2,1-2H3;3H,7H2,1-2H3,(H,8,9,10);;2*1H2/q;;;;+1;;/p-1.

What are the key properties of lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate?

lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate has a molecular weight of 816.80 g/mol, XLogP of -0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 167696930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).