5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C60H61BBrCl3N6O9 — CID 167579967

IUPAC5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Clc1cccc(CBr)c1.Cn1cc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1cc(N)ccc1=O
InChIInChI=1S/C20H17ClN2O2.C14H12ClNO2.C13H18BNO4.C7H6BrCl.C6H8N2O/c1-23-13-16(6-8-20(23)25)11-19(24)18-7-5-15(12-22-18)9-14-3-2-4-17(21)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-5-6-2-1-3-7(9)4-6;1-8-4-5(7)2-3-6(8)9/h2-8,10,12-13H,9,11H2,1H3;2-6,8-9H,7H2,1H3;6-8H,1-5H3;1-4H,5H2;2-4H,7H2,1H3
InChIKeyHBBOAZNRJMZLAI-UHFFFAOYSA-N
MW1207.26 g/mol
LogP10.93
Rot. Bonds11

About 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 167579967) has the molecular formula C60H61BBrCl3N6O9 and a molecular weight of 1207.26 g/mol. Its IUPAC name is 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID167579967
Molecular FormulaC60H61BBrCl3N6O9
Molecular Weight1207.26 g/mol
Exact Mass1204.28
IUPAC Name5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Clc1cccc(CBr)c1.Cn1cc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1cc(N)ccc1=O
InChIInChI=1S/C20H17ClN2O2.C14H12ClNO2.C13H18BNO4.C7H6BrCl.C6H8N2O/c1-23-13-16(6-8-20(23)25)11-19(24)18-7-5-15(12-22-18)9-14-3-2-4-17(21)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-5-6-2-1-3-7(9)4-6;1-8-4-5(7)2-3-6(8)9/h2-8,10,12-13H,9,11H2,1H3;2-6,8-9H,7H2,1H3;6-8H,1-5H3;1-4H,5H2;2-4H,7H2,1H3
InChIKeyHBBOAZNRJMZLAI-UHFFFAOYSA-N
XLogP10.93
TPSA196.82 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.26
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,4-Dichloro-1,6-naphthyridine;methyl 5-(4-chloro-1,6-naphthyridin-2-yl)pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-piperidin-1-yl-1-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-2-pyridinyl]pentan-1-one;3-piperidin-1-ylpropan-1-amine
CID 159587082
4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 159981814
6-Amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167604974
lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one
CID 167611960
methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167661246
6-Amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167697965
Methyl 5-[8-(7-chloro-1,3-dimethyl-2-oxo-1,6-naphthyridin-5-yl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]pyridine-2-carboxylate;methyl 5-[6-methyl-5-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-naphthyridin-3-yl]pyridine-2-carboxylate
CID 176246172

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 167579967) is 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Clc1cccc(CBr)c1.Cn1cc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1cc(N)ccc1=O.
What is the InChIKey of 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is HBBOAZNRJMZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2.C14H12ClNO2.C13H18BNO4.C7H6BrCl.C6H8N2O/c1-23-13-16(6-8-20(23)25)11-19(24)18-7-5-15(12-22-18)9-14-3-2-4-17(21)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-5-6-2-1-3-7(9)4-6;1-8-4-5(7)2-3-6(8)9/h2-8,10,12-13H,9,11H2,1H3;2-6,8-9H,7H2,1H3;6-8H,1-5H3;1-4H,5H2;2-4H,7H2,1H3.
What are the key properties of 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1207.26 g/mol, XLogP of 10.93, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 167579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).