2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride

C86H109Cl2N25O16 — CID 167650392

About 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride

2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 167650392) has the molecular formula C86H109Cl2N25O16 and a molecular weight of 1819.88 g/mol. Its IUPAC name is 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride
• PubChem CID: 167650392
• Molecular Formula: C86H109Cl2N25O16
• Molecular Weight: 1819.88 g/mol
• Exact Mass: 1817.79
• IUPAC Name: 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride
• SMILES: CC1CC(O)CCO1.CC1CC(n2cc(N)cn2)CCO1.CC1CC(n2cc([N+](=O)[O-])cn2)CCO1.CO.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCOC(C)C3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCOC(C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1
• InChI: InChI=1S/C23H25N7O2.C21H23N5O3.C12H9ClN2O2.C9H13N3O3.C9H15N3O.C6H12O2.C3H3N3O2.C2H4N2.CH4O.ClH/c1-15-12-26-23(28-19-13-27-30(14-19)20-7-10-32-16(2)11-20)29-21(15)17-3-5-18(6-4-17)22(31)25-9-8-24;1-13-10-22-21(25-19(13)15-3-5-16(6-4-15)20(27)28)24-17-11-23-26(12-17)18-7-8-29-14(2)9-18;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-7-4-8(2-3-15-7)11-6-9(5-10-11)12(13)14;1-7-4-9(2-3-13-7)12-6-8(10)5-11-12;1-5-4-6(7)2-3-8-5;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;/h3-6,12-14,16,20H,7,9-11H2,1-2H3,(H,25,31)(H,26,28,29);3-6,10-12,14,18H,7-9H2,1-2H3,(H,27,28)(H,22,24,25);2-6H,1H3,(H,16,17);5-8H,2-4H2,1H3;5-7,9H,2-4,10H2,1H3;5-7H,2-4H2,1H3;1-2H,(H,4,5);1,3H2;2H,1H3;1H
• InChIKey: JSAUPFUFZQWCMC-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 577.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.88
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride?

The IUPAC name of 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride (CID 167650392) is 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride.

What is the SMILES notation for 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride?

The canonical SMILES for 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride is CC1CC(O)CCO1.CC1CC(n2cc(N)cn2)CCO1.CC1CC(n2cc([N+](=O)[O-])cn2)CCO1.CO.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCOC(C)C3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCOC(C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.

What is the InChIKey of 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride?

The InChIKey is JSAUPFUFZQWCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2.C21H23N5O3.C12H9ClN2O2.C9H13N3O3.C9H15N3O.C6H12O2.C3H3N3O2.C2H4N2.CH4O.ClH/c1-15-12-26-23(28-19-13-27-30(14-19)20-7-10-32-16(2)11-20)29-21(15)17-3-5-18(6-4-17)22(31)25-9-8-24;1-13-10-22-21(25-19(13)15-3-5-16(6-4-15)20(27)28)24-17-11-23-26(12-17)18-7-8-29-14(2)9-18;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-7-4-8(2-3-15-7)11-6-9(5-10-11)12(13)14;1-7-4-9(2-3-13-7)12-6-8(10)5-11-12;1-5-4-6(7)2-3-8-5;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;/h3-6,12-14,16,20H,7,9-11H2,1-2H3,(H,25,31)(H,26,28,29);3-6,10-12,14,18H,7-9H2,1-2H3,(H,27,28)(H,22,24,25);2-6H,1H3,(H,16,17);5-8H,2-4H2,1H3;5-7,9H,2-4,10H2,1H3;5-7H,2-4H2,1H3;1-2H,(H,4,5);1,3H2;2H,1H3;1H.

What are the key properties of 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride?

2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 1819.88 g/mol, XLogP of 13.12, 17 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetonitrile;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methanol;4-[5-methyl-2-[[1-(2-methyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;2-methyloxan-4-ol;1-(2-methyloxan-4-yl)-4-nitropyrazole;1-(2-methyloxan-4-yl)pyrazol-4-amine;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 167650392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).