lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide

C104H127Cl4LiN30O14 — CID 157460576

About lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide

lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide (PubChem CID 157460576) has the molecular formula C104H127Cl4LiN30O14 and a molecular weight of 2170.11 g/mol. Its IUPAC name is lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide.

Molecular Properties

• Compound Name: lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide
• PubChem CID: 157460576
• Molecular Formula: C104H127Cl4LiN30O14
• Molecular Weight: 2170.11 g/mol
• Exact Mass: 2166.91
• IUPAC Name: lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide
• SMILES: C.CC(C)[C@@H](N)C(N)=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cc(C)cc(C)c1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nc(Cl)ncc2C(=O)O)c1.Cc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1.Cc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1.Cc1cc(C)cc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)c1.[Li+].[OH-]
• InChI: InChI=1S/C19H17N7O2.2C18H24N6O2.C15H16ClN3O2.C13H12ClN3O2.C8H11N.C7H6Cl2N2O2.C5H12N2O.CH4.Li.H2O/c1-11-7-12(2)9-13(8-11)22-18-14(17(20)27)10-21-19(23-18)28-26-16-6-4-3-5-15(16)24-25-26;2*1-9(2)14(16(20)26)23-18-21-8-13(15(19)25)17(24-18)22-12-6-10(3)5-11(4)7-12;1-4-21-14(20)12-8-17-15(16)19-13(12)18-11-6-9(2)5-10(3)7-11;1-7-3-8(2)5-9(4-7)16-11-10(12(18)19)6-15-13(14)17-11;1-6-3-7(2)5-8(9)4-6;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(2)4(6)5(7)8;;;/h3-10H,1-2H3,(H2,20,27)(H,21,22,23);2*5-9,14H,1-4H3,(H2,19,25)(H2,20,26)(H2,21,22,23,24);5-8H,4H2,1-3H3,(H,17,18,19);3-6H,1-2H3,(H,18,19)(H,15,16,17);3-5H,9H2,1-2H3;3H,2H2,1H3;3-4H,6H2,1-2H3,(H2,7,8);1H4;;1H2/q;;;;;;;;;+1;/p-1/t;2*14-;;;;;4-;;;/m.11....1.../s1
• InChIKey: BTWKUASDGKUOME-RRRNNROBSA-M
• XLogP: 13.86
• TPSA: 709.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.11
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide?

The IUPAC name of lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide (CID 157460576) is lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide.

What is the SMILES notation for lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide?

The canonical SMILES for lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide is C.CC(C)[C@@H](N)C(N)=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cc(C)cc(C)c1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nc(Cl)ncc2C(=O)O)c1.Cc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1.Cc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1.Cc1cc(C)cc(Nc2nc(On3nnc4ccccc43)ncc2C(N)=O)c1.[Li+].[OH-].

What is the InChIKey of lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide?

The InChIKey is BTWKUASDGKUOME-RRRNNROBSA-M. The full InChI is InChI=1S/C19H17N7O2.2C18H24N6O2.C15H16ClN3O2.C13H12ClN3O2.C8H11N.C7H6Cl2N2O2.C5H12N2O.CH4.Li.H2O/c1-11-7-12(2)9-13(8-11)22-18-14(17(20)27)10-21-19(23-18)28-26-16-6-4-3-5-15(16)24-25-26;2*1-9(2)14(16(20)26)23-18-21-8-13(15(19)25)17(24-18)22-12-6-10(3)5-11(4)7-12;1-4-21-14(20)12-8-17-15(16)19-13(12)18-11-6-9(2)5-10(3)7-11;1-7-3-8(2)5-9(4-7)16-11-10(12(18)19)6-15-13(14)17-11;1-6-3-7(2)5-8(9)4-6;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(2)4(6)5(7)8;;;/h3-10H,1-2H3,(H2,20,27)(H,21,22,23);2*5-9,14H,1-4H3,(H2,19,25)(H2,20,26)(H2,21,22,23,24);5-8H,4H2,1-3H3,(H,17,18,19);3-6H,1-2H3,(H,18,19)(H,15,16,17);3-5H,9H2,1-2H3;3H,2H2,1H3;3-4H,6H2,1-2H3,(H2,7,8);1H4;;1H2/q;;;;;;;;;+1;/p-1/t;2*14-;;;;;4-;;;/m.11....1.../s1.

What are the key properties of lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide?

lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide has a molecular weight of 2170.11 g/mol, XLogP of 13.86, 30 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide is sourced from PubChem (CID 157460576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).