2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate

C86H105ClF2N16O21 — CID 167687276

About 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 167687276) has the molecular formula C86H105ClF2N16O21 and a molecular weight of 1772.33 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

• Compound Name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
• PubChem CID: 167687276
• Molecular Formula: C86H105ClF2N16O21
• Molecular Weight: 1772.33 g/mol
• Exact Mass: 1770.73
• IUPAC Name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
• SMILES: CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N(C)Cc1ncc(C)c(OC)c1C)n2C.COC(=O)c1ccc2c(c1)nc(N)n2C.COc1c(C)cnc(CC(C)(C)C)c1C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H24N4O3.C13H21NO.C10H11N3O2.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-12-10-21-16(13(2)18(12)26-5)11-23(3)20-22-15-9-14(19(25)27-6)7-8-17(15)24(20)4;1-9-8-14-11(7-13(3,4)5)10(2)12(9)15-6;1-13-8-4-3-6(9(14)15-2)5-7(8)12-10(13)11;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h7-10H,11H2,1-6H3;8H,7H2,1-6H3;3-5H,1-2H3,(H2,11,12);5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3
• InChIKey: WJZDQNXXECMCHT-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 505.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.33
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?

The IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate (CID 167687276) is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate.

What is the SMILES notation for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?

The canonical SMILES for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate is CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N(C)Cc1ncc(C)c(OC)c1C)n2C.COC(=O)c1ccc2c(c1)nc(N)n2C.COc1c(C)cnc(CC(C)(C)C)c1C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?

The InChIKey is WJZDQNXXECMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C13H21NO.C10H11N3O2.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-12-10-21-16(13(2)18(12)26-5)11-23(3)20-22-15-9-14(19(25)27-6)7-8-17(15)24(20)4;1-9-8-14-11(7-13(3,4)5)10(2)12(9)15-6;1-13-8-4-3-6(9(14)15-2)5-7(8)12-10(13)11;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h7-10H,11H2,1-6H3;8H,7H2,1-6H3;3-5H,1-2H3,(H2,11,12);5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3.

What are the key properties of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 1772.33 g/mol, XLogP of 14.75, 19 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 167687276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).