3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid

C86H90Br2ClN9O11 — CID 158830150

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid
SMILESCC(Cc1ccccn1)c1ccc(C(=O)O)cc1.CC(O)c1ccc(Br)cc1.CC(Oc1ccccn1)c1ccc(Br)cc1.COC(=O)c1ccc(C(C)Oc2ccccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccccn3)cc2)c(=O)[nH]1.Clc1ccccn1
InChIInChI=1S/C22H23N3O3.C15H15NO3.C15H15NO2.C13H12BrNO.C8H9BrO.C8H12N2O.C5H4ClN/c1-14-12-15(2)25-22(27)19(14)13-24-21(26)18-9-7-17(8-10-18)16(3)28-20-6-4-5-11-23-20;1-11(19-14-5-3-4-10-16-14)12-6-8-13(9-7-12)15(17)18-2;1-11(10-14-4-2-3-9-16-14)12-5-7-13(8-6-12)15(17)18;1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;6-5-3-1-2-4-7-5/h4-12,16H,13H2,1-3H3,(H,24,26)(H,25,27);3-11H,1-2H3;2-9,11H,10H2,1H3,(H,17,18);2-10H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H
InChIKeyIWYCXNMURRJPEH-UHFFFAOYSA-N
MW1620.98 g/mol
LogP18.26
Rot. Bonds19

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid (PubChem CID 158830150) has the molecular formula C86H90Br2ClN9O11 and a molecular weight of 1620.98 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid
PubChem CID158830150
Molecular FormulaC86H90Br2ClN9O11
Molecular Weight1620.98 g/mol
Exact Mass1617.48
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid
SMILESCC(Cc1ccccn1)c1ccc(C(=O)O)cc1.CC(O)c1ccc(Br)cc1.CC(Oc1ccccn1)c1ccc(Br)cc1.COC(=O)c1ccc(C(C)Oc2ccccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccccn3)cc2)c(=O)[nH]1.Clc1ccccn1
InChIInChI=1S/C22H23N3O3.C15H15NO3.C15H15NO2.C13H12BrNO.C8H9BrO.C8H12N2O.C5H4ClN/c1-14-12-15(2)25-22(27)19(14)13-24-21(26)18-9-7-17(8-10-18)16(3)28-20-6-4-5-11-23-20;1-11(19-14-5-3-4-10-16-14)12-6-8-13(9-7-12)15(17)18-2;1-11(10-14-4-2-3-9-16-14)12-5-7-13(8-6-12)15(17)18;1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;6-5-3-1-2-4-7-5/h4-12,16H,13H2,1-3H3,(H,24,26)(H,25,27);3-11H,1-2H3;2-9,11H,10H2,1H3,(H,17,18);2-10H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H
InChIKeyIWYCXNMURRJPEH-UHFFFAOYSA-N
XLogP18.26
TPSA296.81 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.98
LogP ≤ 518.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid with MolForge

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Related Compounds

7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;7-bromo-4-[4-(trifluoromethyl)phenoxy]quinoline;methyl 4-[4-(trifluoromethyl)phenoxy]quinoline-7-carboxylate;propan-2-amine;N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]quinoline-7-carboxamide;4-(trifluoromethyl)phenol;4-[4-(trifluoromethyl)phenoxy]quinoline-7-carboxylic acid
CID 160167652
N-[(1S)-2-(4-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bromozinc(1+);4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid;ethyl butanoate
CID 161865489
4-Bromo-2-chloropyridine;2-tert-butyl-4-(2-chloro-4-pyridinyl)pyridine;4-[4-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorobenzoic acid;[4-[4-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(2-chloro-4-formyloxyphenyl)boronic acid;piperidin-4-ol
CID 157416777
3-Bromo-5-(2-tert-butyl-4-pyridinyl)-2-methylpyridine;(2-tert-butyl-4-pyridinyl)boronic acid;4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;3,5-dibromo-2-methylpyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-2-methyl-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol
CID 157778380
(2-Tert-butyl-4-pyridinyl)boronic acid;4-[5-(2-tert-butyl-4-pyridinyl)-2-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-2-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;3,5-dibromo-2-methoxypyridine;methyl 4-(5-bromo-2-methoxy-3-pyridinyl)-3-chlorobenzoate;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-2-methoxy-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol
CID 157937572
4-(5-Bromo-3-pyridinyl)-3-chlorobenzoic acid;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(2-chloro-4-formyloxyphenyl)boronic acid;3,5-dibromopyridine;piperidin-4-ol
CID 159348124
7-bromo-8-methyl-3,4-dihydro-2H-isoquinolin-1-one;3-(chloromethyl)-4,6-dimethyl-2-phenylmethoxypyridine;2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,N,8-trimethyl-1-oxo-3,4-dihydroisoquinoline-7-carboxamide;2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-8-methyl-1-oxo-3,4-dihydroisoquinoline-7-carboxylic acid;2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-N,N,8-trimethyl-1-oxo-3,4-dihydroisoquinoline-7-carboxamide;methanol;8-methyl-3,4-dihydro-2H-isoquinolin-1-one;8-methylisoquinolin-2-ium;8-methyl-2H-isoquinolin-1-one;N-methylmethanamine;methyl 8-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-carboxylate;hydroxide;hydrochloride
CID 159860683
magnesium;sodium;1-(2-azidopropan-2-yl)-4-bromobenzene;bis(2-[4-(2-azidopropan-2-yl)phenyl]-5-methoxy-3-phenyl-1,6-naphthyridine);2-(4-bromophenyl)propan-2-ol;tert-butyl N-(2-chloro-3-formyl-4-pyridinyl)carbamate;carbanide;1,2-diphenylethanone;ethyl 4-bromobenzoate;methanolate;N-methoxy-N-methyl-2-phenylacetamide;bromide;hydrochloride
CID 159908950
2-Bromo-6-(2-tert-butyl-4-pyridinyl)pyridine;4-[6-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(2-chloro-4-formyloxyphenyl)boronic acid;2,6-dibromopyridine;piperidin-4-ol
CID 159956586
CID 160574471
CID 160574471
7-bromo-8-methyl-3,4-dihydro-2H-isoquinolin-1-one;3-(chloromethyl)-4,6-dimethyl-2-phenylmethoxypyridine;2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,N,8-trimethyl-1-oxo-3,4-dihydroisoquinoline-7-carboxamide;2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-8-methyl-1-oxo-3,4-dihydroisoquinoline-7-carboxylic acid;2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-N,N,8-trimethyl-1-oxo-3,4-dihydroisoquinoline-7-carboxamide;methane;methanol;8-methyl-3,4-dihydro-2H-isoquinolin-1-one;8-methyl-2H-isoquinolin-1-one;N-methylmethanamine;methyl 8-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-carboxylate;8-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;hydroxide;hydrochloride
CID 160578793
2-[4-(3-chlorophenyl)phenyl]-N-[(3-fluorophenyl)methyl]acetamide;2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(3-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(4-ethylphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one;N-[(3-fluorophenyl)methyl]-2-(6-phenyl-3-pyridinyl)acetamide;N-[(3-fluorophenyl)methyl]-2-(4-pyridin-2-ylphenyl)acetamide;N-[(3-fluorophenyl)methyl]-2-(4-pyridin-3-ylphenyl)acetamide;2-[6-(3-fluorophenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 161324947

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid (CID 158830150) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid is CC(Cc1ccccn1)c1ccc(C(=O)O)cc1.CC(O)c1ccc(Br)cc1.CC(Oc1ccccn1)c1ccc(Br)cc1.COC(=O)c1ccc(C(C)Oc2ccccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccccn3)cc2)c(=O)[nH]1.Clc1ccccn1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid?
The InChIKey is IWYCXNMURRJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C15H15NO3.C15H15NO2.C13H12BrNO.C8H9BrO.C8H12N2O.C5H4ClN/c1-14-12-15(2)25-22(27)19(14)13-24-21(26)18-9-7-17(8-10-18)16(3)28-20-6-4-5-11-23-20;1-11(19-14-5-3-4-10-16-14)12-6-8-13(9-7-12)15(17)18-2;1-11(10-14-4-2-3-9-16-14)12-5-7-13(8-6-12)15(17)18;1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;6-5-3-1-2-4-7-5/h4-12,16H,13H2,1-3H3,(H,24,26)(H,25,27);3-11H,1-2H3;2-9,11H,10H2,1H3,(H,17,18);2-10H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid has a molecular weight of 1620.98 g/mol, XLogP of 18.26, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyridine;2-chloropyridine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyridin-2-yloxyethyl)benzamide;methyl 4-(1-pyridin-2-yloxyethyl)benzoate;4-(1-pyridin-2-ylpropan-2-yl)benzoic acid is sourced from PubChem (CID 158830150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).