2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate

C86H111Cl6N18O22+ — CID 158393775

About 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate

2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate (PubChem CID 158393775) has the molecular formula C86H111Cl6N18O22+ and a molecular weight of 1961.66 g/mol. Its IUPAC name is 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
• PubChem CID: 158393775
• Molecular Formula: C86H111Cl6N18O22+
• Molecular Weight: 1961.66 g/mol
• Exact Mass: 1957.62
• IUPAC Name: 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
• SMILES: CC.CC(C)(C)OC(=O)c1cccnc1Cl.CC(Cl)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.CNc1ncccc1C(=O)OC(C)(C)C.CNc1ncccc1CO.CO.COC(=O)c1cccnc1N.COC(=O)c1cccnc1NC=O.C[N+]1=C(Cl)NCC1.Nc1ncccc1C(=O)O.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl
• InChI: InChI=1S/C18H26ClN3O6.C11H16N2O2.C10H12ClNO2.C8H8N2O3.C7H8N2O2.C7H10N2O.C6H3Cl2NO.C6H4ClNO2.C6H6N2O2.C4H7ClN2.C2H6.CH4O/c1-12(19)27-17(25)22(6)15-13(8-7-9-20-15)11-26-14(23)10-21(5)16(24)28-18(2,3)4;1-11(2,3)15-10(14)8-6-5-7-13-9(8)12-4;1-10(2,3)14-9(13)7-5-4-6-12-8(7)11;1-13-8(12)6-3-2-4-9-7(6)10-5-11;1-11-7(10)5-3-2-4-9-6(5)8;1-8-7-6(5-10)3-2-4-9-7;7-5-4(6(8)10)2-1-3-9-5;2*7-5-4(6(9)10)2-1-3-8-5;1-7-3-2-6-4(7)5;2*1-2/h7-9,12H,10-11H2,1-6H3;5-7H,1-4H3,(H,12,13);4-6H,1-3H3;2-5H,1H3,(H,9,10,11);2-4H,1H3,(H2,8,9);2-4,10H,5H2,1H3,(H,8,9);1-3H;1-3H,(H,9,10);1-3H,(H2,7,8)(H,9,10);2-3H2,1H3;1-2H3;2H,1H3/p+1
• InChIKey: GXHGQFKXTAZSFG-UHFFFAOYSA-O
• XLogP: 13.79
• TPSA: 558.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1961.66
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate?

The IUPAC name of 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate (CID 158393775) is 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate.

What is the SMILES notation for 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate?

The canonical SMILES for 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate is CC.CC(C)(C)OC(=O)c1cccnc1Cl.CC(Cl)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.CNc1ncccc1C(=O)OC(C)(C)C.CNc1ncccc1CO.CO.COC(=O)c1cccnc1N.COC(=O)c1cccnc1NC=O.C[N+]1=C(Cl)NCC1.Nc1ncccc1C(=O)O.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl.

What is the InChIKey of 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate?

The InChIKey is GXHGQFKXTAZSFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26ClN3O6.C11H16N2O2.C10H12ClNO2.C8H8N2O3.C7H8N2O2.C7H10N2O.C6H3Cl2NO.C6H4ClNO2.C6H6N2O2.C4H7ClN2.C2H6.CH4O/c1-12(19)27-17(25)22(6)15-13(8-7-9-20-15)11-26-14(23)10-21(5)16(24)28-18(2,3)4;1-11(2,3)15-10(14)8-6-5-7-13-9(8)12-4;1-10(2,3)14-9(13)7-5-4-6-12-8(7)11;1-13-8(12)6-3-2-4-9-7(6)10-5-11;1-11-7(10)5-3-2-4-9-6(5)8;1-8-7-6(5-10)3-2-4-9-7;7-5-4(6(8)10)2-1-3-9-5;2*7-5-4(6(9)10)2-1-3-8-5;1-7-3-2-6-4(7)5;2*1-2/h7-9,12H,10-11H2,1-6H3;5-7H,1-4H3,(H,12,13);4-6H,1-3H3;2-5H,1H3,(H,9,10,11);2-4H,1H3,(H2,8,9);2-4,10H,5H2,1H3,(H,8,9);1-3H;1-3H,(H,9,10);1-3H,(H2,7,8)(H,9,10);2-3H2,1H3;1-2H3;2H,1H3/p+1.

What are the key properties of 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate?

2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate has a molecular weight of 1961.66 g/mol, XLogP of 13.79, 18 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate is sourced from PubChem (CID 158393775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).