bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C101H132BBr2FN30O8 — CID 158571396

IUPACbis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.CCC(C)(C)N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CCC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CCC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C24H24N8.C15H19N5O2.2C15H21N5.C11H15BrN2O2.C10H16BN3O2.C6H3BrFNO2.C5H13N/c1-4-24(2,3)32-21-10-9-16(17-12-27-23(25)28-13-17)11-19(21)30-22(32)18-7-5-6-8-20(18)31-15-26-14-29-31;1-4-15(2,3)19-12-6-5-10(7-13(12)20(21)22)11-8-17-14(16)18-9-11;2*1-4-15(2,3)20-13-6-5-10(7-12(13)16)11-8-18-14(17)19-9-11;1-4-11(2,3)13-9-6-5-8(12)7-10(9)14(15)16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;7-4-1-2-5(8)6(3-4)9(10)11;1-4-5(2,3)6/h5-15H,4H2,1-3H3,(H2,25,27,28);5-9,19H,4H2,1-3H3,(H2,16,17,18);2*5-9,20H,4,16H2,1-3H3,(H2,17,18,19);5-7,13H,4H2,1-3H3;5-6H,1-4H3,(H2,12,13,14);1-3H;4,6H2,1-3H3
InChIKeyHSCWLUPXIAHHBI-UHFFFAOYSA-N
MW2083.99 g/mol
LogP21.47
Rot. Bonds25

About bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158571396) has the molecular formula C101H132BBr2FN30O8 and a molecular weight of 2083.99 g/mol. Its IUPAC name is bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Namebis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID158571396
Molecular FormulaC101H132BBr2FN30O8
Molecular Weight2083.99 g/mol
Exact Mass2080.93
IUPAC Namebis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.CCC(C)(C)N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CCC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CCC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C24H24N8.C15H19N5O2.2C15H21N5.C11H15BrN2O2.C10H16BN3O2.C6H3BrFNO2.C5H13N/c1-4-24(2,3)32-21-10-9-16(17-12-27-23(25)28-13-17)11-19(21)30-22(32)18-7-5-6-8-20(18)31-15-26-14-29-31;1-4-15(2,3)19-12-6-5-10(7-13(12)20(21)22)11-8-17-14(16)18-9-11;2*1-4-15(2,3)20-13-6-5-10(7-12(13)16)11-8-18-14(17)19-9-11;1-4-11(2,3)13-9-6-5-8(12)7-10(9)14(15)16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;7-4-1-2-5(8)6(3-4)9(10)11;1-4-5(2,3)6/h5-15H,4H2,1-3H3,(H2,25,27,28);5-9,19H,4H2,1-3H3,(H2,16,17,18);2*5-9,20H,4,16H2,1-3H3,(H2,17,18,19);5-7,13H,4H2,1-3H3;5-6H,1-4H3,(H2,12,13,14);1-3H;4,6H2,1-3H3
InChIKeyHSCWLUPXIAHHBI-UHFFFAOYSA-N
XLogP21.47
TPSA581.59 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002083.99
LogP ≤ 521.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
CID 159059180
4-bromo-1-fluoro-2-nitrobenzene;4-bromo-2-nitro-N-phenylaniline;bis(5-bromo-1-phenylbenzimidazole);5-(1-oxidopyridin-1-ium-4-yl)-1-phenylbenzimidazole;bis(1-phenyl-5-pyridin-4-ylbenzimidazole);pyridin-4-ylboronic acid
CID 159283549
7-Bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene
CID 159395267
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 160746045
5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 160953757
dicesium;7-bromo-3-chloro-5-fluoro-1-oxido-1,2,4-benzotriazin-1-ium;7-bromo-N-cyclohexyl-5-fluoro-N-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;N-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-5-fluoro-N-methyl-1,2,4-benzotriazin-3-amine;N-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-5-fluoro-N-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-(2,7-dimethylindazol-5-yl)-5-fluoro-N-methyl-N-piperidin-4-yl-1,2,4-benzotriazin-3-amine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;ethylcyclohexane;hydride;oxido formate;hydrochloride
CID 161155266
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;2-methylpropan-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 161786052
potassium;1-bromo-2,3-difluoro-4-nitrobenzene;4-[4-(6-bromo-7-fluoro-2-methylbenzimidazol-1-yl)phenyl]morpholine;3-bromo-2-fluoro-N-(4-morpholin-4-ylphenyl)-6-nitroaniline;4-[4-fluoro-2-methyl-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]pyridin-2-amine;2-methylpropan-2-olate;4-morpholin-4-ylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 163684037
7-Bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1-methylcyclohexene
CID 167581712

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158571396) is bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N)nc2)OC1(C)C.CCC(C)(C)N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CCC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CCC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is HSCWLUPXIAHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8.C15H19N5O2.2C15H21N5.C11H15BrN2O2.C10H16BN3O2.C6H3BrFNO2.C5H13N/c1-4-24(2,3)32-21-10-9-16(17-12-27-23(25)28-13-17)11-19(21)30-22(32)18-7-5-6-8-20(18)31-15-26-14-29-31;1-4-15(2,3)19-12-6-5-10(7-13(12)20(21)22)11-8-17-14(16)18-9-11;2*1-4-15(2,3)20-13-6-5-10(7-12(13)16)11-8-18-14(17)19-9-11;1-4-11(2,3)13-9-6-5-8(12)7-10(9)14(15)16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;7-4-1-2-5(8)6(3-4)9(10)11;1-4-5(2,3)6/h5-15H,4H2,1-3H3,(H2,25,27,28);5-9,19H,4H2,1-3H3,(H2,16,17,18);2*5-9,20H,4,16H2,1-3H3,(H2,17,18,19);5-7,13H,4H2,1-3H3;5-6H,1-4H3,(H2,12,13,14);1-3H;4,6H2,1-3H3.
What are the key properties of bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 2083.99 g/mol, XLogP of 21.47, 25 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158571396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).