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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate

C85H109Cl6N18O22+ — CID 162186778

IUPAC2-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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
SMILESC.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
InChIInChI=1S/C18H26ClN3O6.C11H16N2O2.C10H12ClNO2.C8H8N2O3.C7H8N2O2.C7H10N2O.C6H3Cl2NO.C6H4ClNO2.C6H6N2O2.C4H7ClN2.CH4O.CH4/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;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;2H,1H3;1H4/p+1
InChIKeyZPTHYVXMJFDUFT-UHFFFAOYSA-O
MW1947.63 g/mol
LogP13.40
Rot. Bonds18

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;methane;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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate (PubChem CID 162186778) has the molecular formula C85H109Cl6N18O22+ and a molecular weight of 1947.63 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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate.

Molecular Properties

Compound Name2-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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
PubChem CID162186778
Molecular FormulaC85H109Cl6N18O22+
Molecular Weight1947.63 g/mol
Exact Mass1943.61
IUPAC Name2-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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
SMILESC.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
InChIInChI=1S/C18H26ClN3O6.C11H16N2O2.C10H12ClNO2.C8H8N2O3.C7H8N2O2.C7H10N2O.C6H3Cl2NO.C6H4ClNO2.C6H6N2O2.C4H7ClN2.CH4O.CH4/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;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;2H,1H3;1H4/p+1
InChIKeyZPTHYVXMJFDUFT-UHFFFAOYSA-O
XLogP13.40
TPSA558.96 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001947.63
LogP ≤ 513.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

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'}

Analyze 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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate with MolForge

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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;methane;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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate (CID 162186778) 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;methane;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;methane;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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate is C.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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate?
The InChIKey is ZPTHYVXMJFDUFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26ClN3O6.C11H16N2O2.C10H12ClNO2.C8H8N2O3.C7H8N2O2.C7H10N2O.C6H3Cl2NO.C6H4ClNO2.C6H6N2O2.C4H7ClN2.CH4O.CH4/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;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;2H,1H3;1H4/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;methane;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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate has a molecular weight of 1947.63 g/mol, XLogP of 13.40, 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;methane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate is sourced from PubChem (CID 162186778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).