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

C80H83Br2ClN14O12 — CID 159579326

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid
SMILESCC(O)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ncccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ncccn3)cc2)c(=O)[nH]1.Clc1ncccn1
InChIInChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-11-14(2)25-20(27)18(13)12-24-19(26)17-7-5-16(6-8-17)15(3)28-21-22-9-4-10-23-21;1-10(19-14-15-8-3-9-16-14)11-4-6-12(7-5-11)13(17)18-2;1-9(18-13-14-7-2-8-15-13)10-3-5-11(6-4-10)12(16)17;1-9(10-3-5-11(13)6-4-10)16-12-14-7-2-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-6-2-1-3-7-4/h4-11,15H,12H2,1-3H3,(H,24,26)(H,25,27);3-10H,1-2H3;2-9H,1H3,(H,16,17);2-9H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H
InChIKeyMIUTUKBBOGMAQF-UHFFFAOYSA-N
MW1627.89 g/mol
LogP15.03
Rot. Bonds19

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

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid (PubChem CID 159579326) has the molecular formula C80H83Br2ClN14O12 and a molecular weight of 1627.89 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid
PubChem CID159579326
Molecular FormulaC80H83Br2ClN14O12
Molecular Weight1627.89 g/mol
Exact Mass1624.44
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid
SMILESCC(O)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ncccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ncccn3)cc2)c(=O)[nH]1.Clc1ncccn1
InChIInChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-11-14(2)25-20(27)18(13)12-24-19(26)17-7-5-16(6-8-17)15(3)28-21-22-9-4-10-23-21;1-10(19-14-15-8-3-9-16-14)11-4-6-12(7-5-11)13(17)18-2;1-9(18-13-14-7-2-8-15-13)10-3-5-11(6-4-10)12(16)17;1-9(10-3-5-11(13)6-4-10)16-12-14-7-2-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-6-2-1-3-7-4/h4-11,15H,12H2,1-3H3,(H,24,26)(H,25,27);3-10H,1-2H3;2-9H,1H3,(H,16,17);2-9H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H
InChIKeyMIUTUKBBOGMAQF-UHFFFAOYSA-N
XLogP15.03
TPSA370.49 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.89
LogP ≤ 515.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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

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Related Compounds

(2-Tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol
CID 159101064
(2-Tert-butyl-4-pyridinyl)boronic acid;4-[2-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[2-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;2,4-dibromopyrimidine;methyl 4-(2-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[2-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol
CID 159142351
3-amino-N-methylisoquinoline-6-carboxamide;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid
CID 159476477
(4-Aminophenyl)methanol;5-bromo-2-chloropyrimidine;4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde;[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]methanol;1-[[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]methyl]piperidine-4-carboxylic acid;dioxomanganese;methyl piperidine-4-carboxylate
CID 160299810
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;4-[1-(4-bromophenyl)ethoxy]pyrimidine;4-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-4-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-4-yloxyethyl)benzoate;4-(1-pyrimidin-4-yloxyethyl)benzoic acid
CID 161495413
dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate
CID 162151452

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]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid (CID 159579326) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)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]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid is CC(O)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(Br)cc1.CC(Oc1ncccn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ncccn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ncccn3)cc2)c(=O)[nH]1.Clc1ncccn1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid?
The InChIKey is MIUTUKBBOGMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-11-14(2)25-20(27)18(13)12-24-19(26)17-7-5-16(6-8-17)15(3)28-21-22-9-4-10-23-21;1-10(19-14-15-8-3-9-16-14)11-4-6-12(7-5-11)13(17)18-2;1-9(18-13-14-7-2-8-15-13)10-3-5-11(6-4-10)12(16)17;1-9(10-3-5-11(13)6-4-10)16-12-14-7-2-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-6-2-1-3-7-4/h4-11,15H,12H2,1-3H3,(H,24,26)(H,25,27);3-10H,1-2H3;2-9H,1H3,(H,16,17);2-9H,1H3;2-6,10H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(4-bromophenyl)ethanol;2-[1-(4-bromophenyl)ethoxy]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid has a molecular weight of 1627.89 g/mol, XLogP of 15.03, 19 rotatable bonds, 6 hydrogen bond donors, and 22 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]pyrimidine;2-chloropyrimidine;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(1-pyrimidin-2-yloxyethyl)benzamide;methyl 4-(1-pyrimidin-2-yloxyethyl)benzoate;4-(1-pyrimidin-2-yloxyethyl)benzoic acid is sourced from PubChem (CID 159579326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).