lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride

C103H122Cl2LiN29O19 — CID 167605638

About lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride

lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride (PubChem CID 167605638) has the molecular formula C103H122Cl2LiN29O19 and a molecular weight of 2148.14 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride
• PubChem CID: 167605638
• Molecular Formula: C103H122Cl2LiN29O19
• Molecular Weight: 2148.14 g/mol
• Exact Mass: 2145.90
• IUPAC Name: lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride
• SMILES: COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCCOC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.Nc1cnn(C2CCCOC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCCOC2)c1.OC1CCCOC1.[Li+].[OH-]
• InChI: InChI=1S/C23H24N6O2.C21H23N5O3.C20H21N5O3.C13H11ClN2O2.C8H11N3O3.C8H13N3O.C5H10O2.C3H3N3O2.C2H4N2.ClH.Li.H2O/c1-16-12-25-23(27-19-13-26-29(14-19)20-4-3-11-31-15-20)28-22(16)18-8-6-17(7-9-18)21(30)5-2-10-24;1-14-10-22-21(24-17-11-23-26(12-17)18-4-3-9-29-13-18)25-19(14)15-5-7-16(8-6-15)20(27)28-2;1-13-9-21-20(24-18(13)14-4-6-15(7-5-14)19(26)27)23-16-10-22-25(11-16)17-3-2-8-28-12-17;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;12-11(13)8-4-9-10(5-8)7-2-1-3-14-6-7;9-7-4-10-11(5-7)8-2-1-3-12-6-8;6-5-2-1-3-7-4-5;7-6(8)3-1-4-5-2-3;3-1-2-4;;;/h6-9,12-14,20H,2-5,11,15H2,1H3,(H,25,27,28);5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,22,24,25);4-7,9-11,17H,2-3,8,12H2,1H3,(H,26,27)(H,21,23,24);3-7H,1-2H3;4-5,7H,1-3,6H2;4-5,8H,1-3,6,9H2;5-6H,1-4H2;1-2H,(H,4,5);1,3H2;1H;;1H2/q;;;;;;;;;;+1;/p-1
• InChIKey: HTPHBSNXIPCRAJ-UHFFFAOYSA-M
• XLogP: 13.25
• TPSA: 655.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.14
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride (CID 167605638) is lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride is COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCCOC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.Nc1cnn(C2CCCOC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCCOC2)c1.OC1CCCOC1.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride?

The InChIKey is HTPHBSNXIPCRAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N6O2.C21H23N5O3.C20H21N5O3.C13H11ClN2O2.C8H11N3O3.C8H13N3O.C5H10O2.C3H3N3O2.C2H4N2.ClH.Li.H2O/c1-16-12-25-23(27-19-13-26-29(14-19)20-4-3-11-31-15-20)28-22(16)18-8-6-17(7-9-18)21(30)5-2-10-24;1-14-10-22-21(24-17-11-23-26(12-17)18-4-3-9-29-13-18)25-19(14)15-5-7-16(8-6-15)20(27)28-2;1-13-9-21-20(24-18(13)14-4-6-15(7-5-14)19(26)27)23-16-10-22-25(11-16)17-3-2-8-28-12-17;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;12-11(13)8-4-9-10(5-8)7-2-1-3-14-6-7;9-7-4-10-11(5-7)8-2-1-3-12-6-8;6-5-2-1-3-7-4-5;7-6(8)3-1-4-5-2-3;3-1-2-4;;;/h6-9,12-14,20H,2-5,11,15H2,1H3,(H,25,27,28);5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,22,24,25);4-7,9-11,17H,2-3,8,12H2,1H3,(H,26,27)(H,21,23,24);3-7H,1-2H3;4-5,7H,1-3,6H2;4-5,8H,1-3,6,9H2;5-6H,1-4H2;1-2H,(H,4,5);1,3H2;1H;;1H2/q;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride?

lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride has a molecular weight of 2148.14 g/mol, XLogP of 13.25, 23 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1-(oxan-3-yl)pyrazole;4-nitro-1H-pyrazole;oxan-3-ol;1-(oxan-3-yl)pyrazol-4-amine;hydroxide;hydrochloride is sourced from PubChem (CID 167605638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).