ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine

C36H49BCl3N7O8 — CID 157345786

IUPACethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine
SMILESCB(O)O.CCOC(=O)c1cnc(C)cc1NC.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(C)ncc1C
InChIInChI=1S/C10H14N2O2.C9H11ClN2O2.C8H7Cl2NO2.C8H12N2.CH5BO2/c1-4-14-10(13)8-6-12-7(2)5-9(8)11-3;1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-6-5-10-7(2)4-8(6)9-3;1-2(3)4/h5-6H,4H2,1-3H3,(H,11,12);4-5H,3H2,1-2H3,(H,11,12);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,10);3-4H,1H3
InChIKeyBGYISFXWYYHJLK-UHFFFAOYSA-N
MW825.00 g/mol
LogP6.96
Rot. Bonds9

About ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine

ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine (PubChem CID 157345786) has the molecular formula C36H49BCl3N7O8 and a molecular weight of 825.00 g/mol. Its IUPAC name is ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine.

Molecular Properties

Compound Nameethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine
PubChem CID157345786
Molecular FormulaC36H49BCl3N7O8
Molecular Weight825.00 g/mol
Exact Mass823.28
IUPAC Nameethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine
SMILESCB(O)O.CCOC(=O)c1cnc(C)cc1NC.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(C)ncc1C
InChIInChI=1S/C10H14N2O2.C9H11ClN2O2.C8H7Cl2NO2.C8H12N2.CH5BO2/c1-4-14-10(13)8-6-12-7(2)5-9(8)11-3;1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-6-5-10-7(2)4-8(6)9-3;1-2(3)4/h5-6H,4H2,1-3H3,(H,11,12);4-5H,3H2,1-2H3,(H,11,12);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,10);3-4H,1H3
InChIKeyBGYISFXWYYHJLK-UHFFFAOYSA-N
XLogP6.96
TPSA207.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.00
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 160522938
Ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine
CID 162106667
Methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 156095252
(2,4-Difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane
CID 157064540
Tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine
CID 157126036
CID 157163234
CID 157163234
Ethyl 6-chloropyridine-3-carboxylate;ethyl 6-ethynylpyridine-3-carboxylate;ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxylate;2-methylbut-3-yn-2-ol
CID 157635756
Lithium;methane;methyl 2-chloropyridine-3-carboxylate;methyl 2-prop-2-enylpyridine-3-carboxylate;methyl 2-propylpyridine-3-carboxylate;2-propylpyridine-3-carboxylic acid;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane;tungsten;hydroxide;hydrate
CID 157698871
Acetonitrile;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 157804473
Bis[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;ethyl 6-chloro-4-(propylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;sulfanylidene-[[[[[[[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane
CID 157968411
[6-Chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine
CID 158065060
[6-Chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine?
The IUPAC name of ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine (CID 157345786) is ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine.
What is the SMILES notation for ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine?
The canonical SMILES for ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine is CB(O)O.CCOC(=O)c1cnc(C)cc1NC.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(C)ncc1C.
What is the InChIKey of ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine?
The InChIKey is BGYISFXWYYHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C9H11ClN2O2.C8H7Cl2NO2.C8H12N2.CH5BO2/c1-4-14-10(13)8-6-12-7(2)5-9(8)11-3;1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-6-5-10-7(2)4-8(6)9-3;1-2(3)4/h5-6H,4H2,1-3H3,(H,11,12);4-5H,3H2,1-2H3,(H,11,12);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,10);3-4H,1H3.
What are the key properties of ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine?
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine has a molecular weight of 825.00 g/mol, XLogP of 6.96, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine is sourced from PubChem (CID 157345786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).