(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine

C77H83BCl3N19O11 — CID 158886987

IUPAC(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine
SMILESCC(=O)Nc1ccc(-c2ccnc(Cl)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCCN(C)C)c3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.CN(C)CCN.Clc1ccnc(Cl)n1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N6O2.C19H16N4O3.C12H10ClN3O.C8H10BNO3.C7H7NO2.C4H2Cl2N2.C4H12N2/c1-16(30)26-19-9-7-17(8-10-19)21-11-12-25-23(28-21)27-20-6-4-5-18(15-20)22(31)24-13-14-29(2)3;1-12(24)21-15-7-5-13(6-8-15)17-9-10-20-19(23-17)22-16-4-2-3-14(11-16)18(25)26;1-8(17)15-10-4-2-9(3-5-10)11-6-7-14-12(13)16-11;1-6(11)10-8-4-2-7(3-5-8)9(12)13;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-7-4(6)8-3;1-6(2)4-3-5/h4-12,15H,13-14H2,1-3H3,(H,24,31)(H,26,30)(H,25,27,28);2-11H,1H3,(H,21,24)(H,25,26)(H,20,22,23);2-7H,1H3,(H,15,17);2-5,12-13H,1H3,(H,10,11);1-4H,8H2,(H,9,10);1-2H;3-5H2,1-2H3
InChIKeyJDTDYSWMBABVSJ-UHFFFAOYSA-N
MW1567.80 g/mol
LogP11.02
Rot. Bonds20

About (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine

(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine (PubChem CID 158886987) has the molecular formula C77H83BCl3N19O11 and a molecular weight of 1567.80 g/mol. Its IUPAC name is (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine
PubChem CID158886987
Molecular FormulaC77H83BCl3N19O11
Molecular Weight1567.80 g/mol
Exact Mass1565.57
IUPAC Name(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine
SMILESCC(=O)Nc1ccc(-c2ccnc(Cl)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCCN(C)C)c3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.CN(C)CCN.Clc1ccnc(Cl)n1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N6O2.C19H16N4O3.C12H10ClN3O.C8H10BNO3.C7H7NO2.C4H2Cl2N2.C4H12N2/c1-16(30)26-19-9-7-17(8-10-19)21-11-12-25-23(28-21)27-20-6-4-5-18(15-20)22(31)24-13-14-29(2)3;1-12(24)21-15-7-5-13(6-8-15)17-9-10-20-19(23-17)22-16-4-2-3-14(11-16)18(25)26;1-8(17)15-10-4-2-9(3-5-10)11-6-7-14-12(13)16-11;1-6(11)10-8-4-2-7(3-5-8)9(12)13;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-7-4(6)8-3;1-6(2)4-3-5/h4-12,15H,13-14H2,1-3H3,(H,24,31)(H,26,30)(H,25,27,28);2-11H,1H3,(H,21,24)(H,25,26)(H,20,22,23);2-7H,1H3,(H,15,17);2-5,12-13H,1H3,(H,10,11);1-4H,8H2,(H,9,10);1-2H;3-5H2,1-2H3
InChIKeyJDTDYSWMBABVSJ-UHFFFAOYSA-N
XLogP11.02
TPSA446.26 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.80
LogP ≤ 511.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 122456816
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide;5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 122456821
2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-4-carboxamide;2-methyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 157778913
CID 157934514
CID 157934514
5-amino-2-methyl-N-pyrimidin-5-ylbenzamide;4,6-dichloropyrimidin-5-amine;2-methyl-5-nitrobenzoic acid;2-methyl-5-nitro-N-pyrimidin-5-ylbenzamide;2-methyl-N-pyrimidin-5-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;pyrimidin-5-amine;3-(trifluoromethyl)benzoyl chloride
CID 157975304
CID 159730074
CID 159730074
3-[[4-(3-Aminophenyl)pyrimidin-2-yl]amino]-5-[2-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)anilino]benzoic acid
CID 169123625
benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11215679
3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid hemifumarate
CID 131731755
N-[5-[2,6-bis(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]-4-piperidin-1-ylbenzamide;N-[5-[6-(hydroxymethyl)-2-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-piperidin-1-ylbenzamide;(E)-N-[5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]-3-phenylprop-2-enamide;N-methyl-6-[6-oxo-5-[(4-piperidin-1-ylbenzoyl)amino]-1H-pyridin-3-yl]pyridine-2-carboxamide
CID 157143904
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 157290126
4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide
CID 157316002

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine?
The IUPAC name of (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine (CID 158886987) is (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine is CC(=O)Nc1ccc(-c2ccnc(Cl)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCCN(C)C)c3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.CN(C)CCN.Clc1ccnc(Cl)n1.Nc1cccc(C(=O)O)c1.
What is the InChIKey of (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine?
The InChIKey is JDTDYSWMBABVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.C19H16N4O3.C12H10ClN3O.C8H10BNO3.C7H7NO2.C4H2Cl2N2.C4H12N2/c1-16(30)26-19-9-7-17(8-10-19)21-11-12-25-23(28-21)27-20-6-4-5-18(15-20)22(31)24-13-14-29(2)3;1-12(24)21-15-7-5-13(6-8-15)17-9-10-20-19(23-17)22-16-4-2-3-14(11-16)18(25)26;1-8(17)15-10-4-2-9(3-5-10)11-6-7-14-12(13)16-11;1-6(11)10-8-4-2-7(3-5-8)9(12)13;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-7-4(6)8-3;1-6(2)4-3-5/h4-12,15H,13-14H2,1-3H3,(H,24,31)(H,26,30)(H,25,27,28);2-11H,1H3,(H,21,24)(H,25,26)(H,20,22,23);2-7H,1H3,(H,15,17);2-5,12-13H,1H3,(H,10,11);1-4H,8H2,(H,9,10);1-2H;3-5H2,1-2H3.
What are the key properties of (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine?
(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine has a molecular weight of 1567.80 g/mol, XLogP of 11.02, 20 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 158886987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).