4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine

C57H45BrF6N18O4 — CID 158763301

IUPAC4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1ccc(Br)cc1[N+](=O)[O-].Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c(N)c2)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13F3N6O2.C19H15F3N6.C12H11N5.C7H6BrNO2/c1-11-24-14-4-2-3-5-15(14)27(11)18-10-23-9-17(26-18)25-12-6-7-13(19(20,21)22)16(8-12)28(29)30;1-11-25-15-4-2-3-5-16(15)28(11)18-10-24-9-17(27-18)26-12-6-7-13(14(23)8-12)19(20,21)22;1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-5-2-3-6(8)4-7(5)9(10)11/h2-10H,1H3,(H,25,26);2-10H,23H2,1H3,(H,26,27);2-7H,1H3,(H2,13,16);2-4H,1H3
InChIKeyIOYDGGIGPZRURT-UHFFFAOYSA-N
MW1240.00 g/mol
LogP13.63
Rot. Bonds9

About 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine

4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 158763301) has the molecular formula C57H45BrF6N18O4 and a molecular weight of 1240.00 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
PubChem CID158763301
Molecular FormulaC57H45BrF6N18O4
Molecular Weight1240.00 g/mol
Exact Mass1238.30
IUPAC Name4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1ccc(Br)cc1[N+](=O)[O-].Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c(N)c2)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13F3N6O2.C19H15F3N6.C12H11N5.C7H6BrNO2/c1-11-24-14-4-2-3-5-15(14)27(11)18-10-23-9-17(26-18)25-12-6-7-13(19(20,21)22)16(8-12)28(29)30;1-11-25-15-4-2-3-5-16(15)28(11)18-10-24-9-17(27-18)26-12-6-7-13(14(23)8-12)19(20,21)22;1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-5-2-3-6(8)4-7(5)9(10)11/h2-10H,1H3,(H,25,26);2-10H,23H2,1H3,(H,26,27);2-7H,1H3,(H2,13,16);2-4H,1H3
InChIKeyIOYDGGIGPZRURT-UHFFFAOYSA-N
XLogP13.63
TPSA293.18 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.00
LogP ≤ 513.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloropyrazin-2-yl)-2-methyl-4-nitrobenzimidazole;2,6-dichloropyrazine;4-methylaniline;2-methyl-4-nitro-1H-benzimidazole;6-(2-methyl-4-nitrobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-methyl-1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-4-amine;3-nitrobenzene-1,2-diamine
CID 157471161
4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine;4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 158232653
N-[4-[3-(3-bromoanilino)-8-methylimidazo[1,2-a]pyrazin-2-yl]phenyl]acetamide;N,2-diphenylimidazo[1,2-a]pyrazin-3-amine;N-(3-fluorophenyl)-2-phenylimidazo[1,2-a]pyrazin-3-amine;N-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyrazin-3-amine;2-phenyl-N-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-amine
CID 158404242
6-(6-bromo-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-ethyl-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 161019893
3-(benzimidazol-1-yl)-N-tert-butyl-5-(1,1-difluoroethyl)aniline;3-bromo-N-tert-butyl-5-(1,1-difluoroethyl)aniline;N-tert-butyl-3-(1,1-difluoroethyl)-5-(4-phenylimidazol-1-yl)aniline;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine
CID 164085034
4-(6-Anilino-1-ethylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine;4-(1-benzylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine;4-(6-bromo-1-ethylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine;4-[1-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;4-[1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride
CID 173219598
5-bromo-2-nitropyridine;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;4-(4-ethylpiperazin-1-yl)aniline;bis(N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
CID 157953428
azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate
CID 158347616
4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
CID 159293272
2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine
CID 159433501
5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 160960698
1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine
CID 161189777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine (CID 158763301) is 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine is Cc1ccc(Br)cc1[N+](=O)[O-].Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c(N)c2)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is IOYDGGIGPZRURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2.C19H15F3N6.C12H11N5.C7H6BrNO2/c1-11-24-14-4-2-3-5-15(14)27(11)18-10-23-9-17(26-18)25-12-6-7-13(19(20,21)22)16(8-12)28(29)30;1-11-25-15-4-2-3-5-16(15)28(11)18-10-24-9-17(27-18)26-12-6-7-13(14(23)8-12)19(20,21)22;1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-5-2-3-6(8)4-7(5)9(10)11/h2-10H,1H3,(H,25,26);2-10H,23H2,1H3,(H,26,27);2-7H,1H3,(H2,13,16);2-4H,1H3.
What are the key properties of 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine?
4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 1240.00 g/mol, XLogP of 13.63, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 158763301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).