2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C151H180B3Br5N31O18- — CID 176531847

IUPAC2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)c1cncc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)/C=C/C(=O)c1cncc(Br)c1.CN1CCN(Cc2ccc(C=C=O)cc2)CC1.COC(OC)N(C)C.Cc1ccc(N)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc(N)cc1N=C(N)N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(B(O)O)c2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc([N+](=O)[O-])cc1Cc1nccc(-c2cncc(Br)c2)n1.O=[N+]([O-])O.[CH3-]
InChIInChI=1S/C30H33BN6O3.C30H31BrN6O.C17H13BrN4O2.C17H15BrN4.C14H18N2O.C12H24B2O4.C10H11BrN2O.C8H12N4.C7H6BrNO.C5H13NO2.CH3.HNO3/c1-21-3-8-27(34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37)16-24(21)17-29-33-10-9-28(35-29)25-15-26(31(39)40)19-32-18-25;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-11-2-3-15(22(23)24)7-12(11)8-17-20-5-4-16(21-17)13-6-14(18)10-19-9-13;1-11-2-3-15(19)7-12(11)8-17-21-5-4-16(22-17)13-6-14(18)10-20-9-13;1-15-7-9-16(10-8-15)12-14-4-2-13(3-5-14)6-11-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13(2)4-3-10(14)8-5-9(11)7-12-6-8;1-5-2-3-6(9)4-7(5)12-8(10)11;1-5(10)6-2-7(8)4-9-3-6;1-6(2)5(7-3)8-4;;2-1(3)4/h3-10,15-16,18-19,39-40H,11-14,17,20H2,1-2H3,(H,34,38);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-6H,7-10,12H2,1H3;1-8H3;3-7H,1-2H3;2-4H,9H2,1H3,(H4,10,11,12);2-4H,1H3;5H,1-4H3;1H3;(H,2,3,4)/q;;;;;;;;;;-1;/b;;;;;;4-3+;;;;;
InChIKeyAWONVPBBJLENQB-RDMMPYNDSA-N
MW3149.26 g/mol
LogP23.59
Rot. Bonds34

About 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 176531847) has the molecular formula C151H180B3Br5N31O18- and a molecular weight of 3149.26 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID176531847
Molecular FormulaC151H180B3Br5N31O18-
Molecular Weight3149.26 g/mol
Exact Mass3143.03
IUPAC Name2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)c1cncc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)/C=C/C(=O)c1cncc(Br)c1.CN1CCN(Cc2ccc(C=C=O)cc2)CC1.COC(OC)N(C)C.Cc1ccc(N)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc(N)cc1N=C(N)N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(B(O)O)c2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc([N+](=O)[O-])cc1Cc1nccc(-c2cncc(Br)c2)n1.O=[N+]([O-])O.[CH3-]
InChIInChI=1S/C30H33BN6O3.C30H31BrN6O.C17H13BrN4O2.C17H15BrN4.C14H18N2O.C12H24B2O4.C10H11BrN2O.C8H12N4.C7H6BrNO.C5H13NO2.CH3.HNO3/c1-21-3-8-27(34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37)16-24(21)17-29-33-10-9-28(35-29)25-15-26(31(39)40)19-32-18-25;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-11-2-3-15(22(23)24)7-12(11)8-17-20-5-4-16(21-17)13-6-14(18)10-19-9-13;1-11-2-3-15(19)7-12(11)8-17-21-5-4-16(22-17)13-6-14(18)10-20-9-13;1-15-7-9-16(10-8-15)12-14-4-2-13(3-5-14)6-11-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13(2)4-3-10(14)8-5-9(11)7-12-6-8;1-5-2-3-6(9)4-7(5)12-8(10)11;1-5(10)6-2-7(8)4-9-3-6;1-6(2)5(7-3)8-4;;2-1(3)4/h3-10,15-16,18-19,39-40H,11-14,17,20H2,1-2H3,(H,34,38);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-6H,7-10,12H2,1H3;1-8H3;3-7H,1-2H3;2-4H,9H2,1H3,(H4,10,11,12);2-4H,1H3;5H,1-4H3;1H3;(H,2,3,4)/q;;;;;;;;;;-1;/b;;;;;;4-3+;;;;;
InChIKeyAWONVPBBJLENQB-RDMMPYNDSA-N
XLogP23.59
TPSA634.58 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003149.26
LogP ≤ 523.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 176531847) is 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)c1cncc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)/C=C/C(=O)c1cncc(Br)c1.CN1CCN(Cc2ccc(C=C=O)cc2)CC1.COC(OC)N(C)C.Cc1ccc(N)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc(N)cc1N=C(N)N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(B(O)O)c2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.Cc1ccc([N+](=O)[O-])cc1Cc1nccc(-c2cncc(Br)c2)n1.O=[N+]([O-])O.[CH3-].
What is the InChIKey of 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AWONVPBBJLENQB-RDMMPYNDSA-N. The full InChI is InChI=1S/C30H33BN6O3.C30H31BrN6O.C17H13BrN4O2.C17H15BrN4.C14H18N2O.C12H24B2O4.C10H11BrN2O.C8H12N4.C7H6BrNO.C5H13NO2.CH3.HNO3/c1-21-3-8-27(34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37)16-24(21)17-29-33-10-9-28(35-29)25-15-26(31(39)40)19-32-18-25;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-11-2-3-15(22(23)24)7-12(11)8-17-20-5-4-16(21-17)13-6-14(18)10-19-9-13;1-11-2-3-15(19)7-12(11)8-17-21-5-4-16(22-17)13-6-14(18)10-20-9-13;1-15-7-9-16(10-8-15)12-14-4-2-13(3-5-14)6-11-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13(2)4-3-10(14)8-5-9(11)7-12-6-8;1-5-2-3-6(9)4-7(5)12-8(10)11;1-5(10)6-2-7(8)4-9-3-6;1-6(2)5(7-3)8-4;;2-1(3)4/h3-10,15-16,18-19,39-40H,11-14,17,20H2,1-2H3,(H,34,38);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);2-7,9-10H,8H2,1H3;2-7,9-10H,8,19H2,1H3;2-6H,7-10,12H2,1H3;1-8H3;3-7H,1-2H3;2-4H,9H2,1H3,(H4,10,11,12);2-4H,1H3;5H,1-4H3;1H3;(H,2,3,4)/q;;;;;;;;;;-1;/b;;;;;;4-3+;;;;;.
What are the key properties of 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3149.26 g/mol, XLogP of 23.59, 34 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 176531847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).