2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium

C114H142ClK6N15O19 — CID 160645967

IUPAC2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium
SMILESC.C.C.C.CC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)CC(=O)c1ccc(N)cc1.CC(C)(C)OC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Cc1cnc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C(C)N)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.NC(=O)c1ccc([N+](=O)[O-])cc1.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H37N3O3.C24H28N4O.C15H16ClN3O.C13H15NO5.C13H17NO3.C8H7NO3.C7H6N2O3.4CH4.6K/c1-20(16-29(35)36-30(3,4)5)23-12-10-22(11-13-23)17-28-32-19-21(2)26(33-28)15-14-24-8-6-7-9-25(24)18-27(31)34;1-16-15-27-24(13-18-7-9-19(10-8-18)17(2)25)28-22(16)12-11-20-5-3-4-6-21(20)14-23(26)29;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)19-12(16)8-11(15)9-4-6-10(7-5-9)14(17)18;1-13(2,3)17-12(16)8-11(15)9-4-6-10(14)7-5-9;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7(10)5-1-3-6(4-2-5)9(11)12;;;;;;;;;;/h6-13,19-20H,14-18H2,1-5H3,(H2,31,34);3-10,15,17H,11-14,25H2,1-2H3,(H2,26,29);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8H2,1-3H3;4-7H,8,14H2,1-3H3;2-5H,1H3;1-4H,(H2,8,10);4*1H4;;;;;;
InChIKeyRJUCPZXTZKRZJJ-UHFFFAOYSA-N
MW2296.52 g/mol
LogP17.93
Rot. Bonds34

About 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium

2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium (PubChem CID 160645967) has the molecular formula C114H142ClK6N15O19 and a molecular weight of 2296.52 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium
PubChem CID160645967
Molecular FormulaC114H142ClK6N15O19
Molecular Weight2296.52 g/mol
Exact Mass2293.81
IUPAC Name2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium
SMILESC.C.C.C.CC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)CC(=O)c1ccc(N)cc1.CC(C)(C)OC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Cc1cnc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C(C)N)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.NC(=O)c1ccc([N+](=O)[O-])cc1.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H37N3O3.C24H28N4O.C15H16ClN3O.C13H15NO5.C13H17NO3.C8H7NO3.C7H6N2O3.4CH4.6K/c1-20(16-29(35)36-30(3,4)5)23-12-10-22(11-13-23)17-28-32-19-21(2)26(33-28)15-14-24-8-6-7-9-25(24)18-27(31)34;1-16-15-27-24(13-18-7-9-19(10-8-18)17(2)25)28-22(16)12-11-20-5-3-4-6-21(20)14-23(26)29;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)19-12(16)8-11(15)9-4-6-10(7-5-9)14(17)18;1-13(2,3)17-12(16)8-11(15)9-4-6-10(14)7-5-9;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7(10)5-1-3-6(4-2-5)9(11)12;;;;;;;;;;/h6-13,19-20H,14-18H2,1-5H3,(H2,31,34);3-10,15,17H,11-14,25H2,1-2H3,(H2,26,29);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8H2,1-3H3;4-7H,8,14H2,1-3H3;2-5H,1H3;1-4H,(H2,8,10);4*1H4;;;;;;
InChIKeyRJUCPZXTZKRZJJ-UHFFFAOYSA-N
XLogP17.93
TPSA561.27 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002296.52
LogP ≤ 517.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium with MolForge

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Related Compounds

1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 161489259
tert-butyl 3-(6-amino-3-pyridinyl)butanoate
CID 167726069
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227757
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 135367498
4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid
CID 159371593
ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
CID 6736185
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162116260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium?
The IUPAC name of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium (CID 160645967) is 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium.
What is the SMILES notation for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium?
The canonical SMILES for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium is C.C.C.C.CC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)CC(=O)c1ccc(N)cc1.CC(C)(C)OC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Cc1cnc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C(C)N)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.NC(=O)c1ccc([N+](=O)[O-])cc1.[K][K].[K][K].[K][K].
What is the InChIKey of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium?
The InChIKey is RJUCPZXTZKRZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3.C24H28N4O.C15H16ClN3O.C13H15NO5.C13H17NO3.C8H7NO3.C7H6N2O3.4CH4.6K/c1-20(16-29(35)36-30(3,4)5)23-12-10-22(11-13-23)17-28-32-19-21(2)26(33-28)15-14-24-8-6-7-9-25(24)18-27(31)34;1-16-15-27-24(13-18-7-9-19(10-8-18)17(2)25)28-22(16)12-11-20-5-3-4-6-21(20)14-23(26)29;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)19-12(16)8-11(15)9-4-6-10(7-5-9)14(17)18;1-13(2,3)17-12(16)8-11(15)9-4-6-10(14)7-5-9;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7(10)5-1-3-6(4-2-5)9(11)12;;;;;;;;;;/h6-13,19-20H,14-18H2,1-5H3,(H2,31,34);3-10,15,17H,11-14,25H2,1-2H3,(H2,26,29);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8H2,1-3H3;4-7H,8,14H2,1-3H3;2-5H,1H3;1-4H,(H2,8,10);4*1H4;;;;;;.
What are the key properties of 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium?
2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium has a molecular weight of 2296.52 g/mol, XLogP of 17.93, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;tert-butyl 3-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]butanoate;tert-butyl 3-(4-aminophenyl)-3-oxopropanoate;tert-butyl 3-(4-nitrophenyl)-3-oxopropanoate;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;4-nitrobenzamide;1-(4-nitrophenyl)ethanone;potassiopotassium is sourced from PubChem (CID 160645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).