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

C80H83Br2ClN14O12 — CID 161495413

IUPAC3-(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
SMILESCC(O)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ccncn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccncn3)cc2)c(=O)[nH]1.Clc1ccncn1
InChIInChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-10-14(2)25-21(27)18(13)11-23-20(26)17-6-4-16(5-7-17)15(3)28-19-8-9-22-12-24-19;1-10(19-13-7-8-15-9-16-13)11-3-5-12(6-4-11)14(17)18-2;1-9(18-12-6-7-14-8-15-12)10-2-4-11(5-3-10)13(16)17;1-9(10-2-4-11(13)5-3-10)16-12-6-7-14-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-1-2-6-3-7-4/h4-10,12,15H,11H2,1-3H3,(H,23,26)(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
InChIKeyWGDBEXOPFJTHIM-UHFFFAOYSA-N
MW1627.89 g/mol
LogP15.03
Rot. Bonds19

About 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

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 (PubChem CID 161495413) 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;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.

Molecular Properties

Compound Name3-(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
PubChem CID161495413
Molecular FormulaC80H83Br2ClN14O12
Molecular Weight1627.89 g/mol
Exact Mass1624.44
IUPAC Name3-(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
SMILESCC(O)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ccncn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccncn3)cc2)c(=O)[nH]1.Clc1ccncn1
InChIInChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-10-14(2)25-21(27)18(13)11-23-20(26)17-6-4-16(5-7-17)15(3)28-19-8-9-22-12-24-19;1-10(19-13-7-8-15-9-16-13)11-3-5-12(6-4-11)14(17)18-2;1-9(18-12-6-7-14-8-15-12)10-2-4-11(5-3-10)13(16)17;1-9(10-2-4-11(13)5-3-10)16-12-6-7-14-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-1-2-6-3-7-4/h4-10,12,15H,11H2,1-3H3,(H,23,26)(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
InChIKeyWGDBEXOPFJTHIM-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;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 with MolForge

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Related Compounds

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
(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
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
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(3-bromophenoxy)ethyl]benzoic acid;4-[(1S)-1-(3-bromophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(3-bromophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;5-methylpyrimidin-2-amine;sulfane
CID 161744697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(Br)cc1.CC(Oc1ccncn1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)Oc2ccncn2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccncn3)cc2)c(=O)[nH]1.Clc1ccncn1.
What is the InChIKey of 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?
The InChIKey is WGDBEXOPFJTHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C14H14N2O3.C13H12N2O3.C12H11BrN2O.C8H9BrO.C8H12N2O.C4H3ClN2/c1-13-10-14(2)25-21(27)18(13)11-23-20(26)17-6-4-16(5-7-17)15(3)28-19-8-9-22-12-24-19;1-10(19-13-7-8-15-9-16-13)11-3-5-12(6-4-11)14(17)18-2;1-9(18-12-6-7-14-8-15-12)10-2-4-11(5-3-10)13(16)17;1-9(10-2-4-11(13)5-3-10)16-12-6-7-14-8-15-12;1-6(10)7-2-4-8(9)5-3-7;1-5-3-6(2)10-8(11)7(5)4-9;5-4-1-2-6-3-7-4/h4-10,12,15H,11H2,1-3H3,(H,23,26)(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;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?
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 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;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 is sourced from PubChem (CID 161495413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).