acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane

C81H77ClF12N20O9 — CID 158133587

IUPACacetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
SMILESCC(=O)O.COC(C)(OC)OC.Cc1ccc(N)c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc([N+](=O)[O-])c(N)c1.Cc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc2nc(C)n(-c3cncc(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1
InChIInChI=1S/C20H16F3N5.C18H14F3N5O2.C18H16F3N5.C11H7ClF3N3.C7H8N2O2.C5H12O3.C2H4O2/c1-12-3-8-16-17(9-12)28(13(2)25-16)19-11-24-10-18(27-19)26-15-6-4-14(5-7-15)20(21,22)23;1-11-2-7-15(26(27)28)14(8-11)24-17-10-22-9-16(25-17)23-13-5-3-12(4-6-13)18(19,20)21;1-11-2-7-14(22)15(8-11)25-17-10-23-9-16(26-17)24-13-5-3-12(4-6-13)18(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;1-5-2-3-7(9(10)11)6(8)4-5;1-5(6-2,7-3)8-4;1-2(3)4/h3-11H,1-2H3,(H,26,27);2-10H,1H3,(H2,23,24,25);2-10H,22H2,1H3,(H2,24,25,26);1-6H,(H,17,18);2-4H,8H2,1H3;1-4H3;1H3,(H,3,4)
InChIKeyGESJKPPVKAILSJ-UHFFFAOYSA-N
MW1738.07 g/mol
LogP21.34
Rot. Bonds18

About acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane

acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane (PubChem CID 158133587) has the molecular formula C81H77ClF12N20O9 and a molecular weight of 1738.07 g/mol. Its IUPAC name is acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane.

Molecular Properties

Compound Nameacetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
PubChem CID158133587
Molecular FormulaC81H77ClF12N20O9
Molecular Weight1738.07 g/mol
Exact Mass1736.57
IUPAC Nameacetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
SMILESCC(=O)O.COC(C)(OC)OC.Cc1ccc(N)c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc([N+](=O)[O-])c(N)c1.Cc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc2nc(C)n(-c3cncc(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1
InChIInChI=1S/C20H16F3N5.C18H14F3N5O2.C18H16F3N5.C11H7ClF3N3.C7H8N2O2.C5H12O3.C2H4O2/c1-12-3-8-16-17(9-12)28(13(2)25-16)19-11-24-10-18(27-19)26-15-6-4-14(5-7-15)20(21,22)23;1-11-2-7-15(26(27)28)14(8-11)24-17-10-22-9-16(25-17)23-13-5-3-12(4-6-13)18(19,20)21;1-11-2-7-14(22)15(8-11)25-17-10-23-9-16(26-17)24-13-5-3-12(4-6-13)18(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;1-5-2-3-7(9(10)11)6(8)4-5;1-5(6-2,7-3)8-4;1-2(3)4/h3-11H,1-2H3,(H,26,27);2-10H,1H3,(H2,23,24,25);2-10H,22H2,1H3,(H2,24,25,26);1-6H,(H,17,18);2-4H,8H2,1H3;1-4H3;1H3,(H,3,4)
InChIKeyGESJKPPVKAILSJ-UHFFFAOYSA-N
XLogP21.34
TPSA396.43 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.07
LogP ≤ 521.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;acetic acid;1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methylbenzimidazole;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;5,6-difluoro-2-methyl-1H-benzimidazole;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methane;4-methylaniline;2-methylbutan-2-olate
CID 157441356
2-N-(2-amino-5-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-(5-fluoro-2-nitrophenyl)pyrazin-2-amine;2,6-dichloropyrazine;6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-fluoro-2-nitroaniline;2-N-(5-fluoro-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;4-methylaniline;molecular hydrogen;1,1,1-triethoxyethane
CID 157461242
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
sodium;acetyl chloride;2-N-(2-amino-4,5-difluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;4-methylaniline;2-methylbutan-2-olate
CID 159932587
acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
CID 160875190
1,2-dipyridin-2-yl-5-(trifluoromethyl)benzimidazole;2-nitro-4-(trifluoromethyl)aniline;N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine;N-[2-(pyridin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide;1-N-pyridin-2-yl-4-(trifluoromethyl)benzene-1,2-diamine
CID 160933103
dicesium;acetic acid;acetyl acetate;N-[2-[(6-chloropyrazin-2-yl)amino]-4-(trifluoromethyl)phenyl]acetamide;1-(6-chloropyrazin-2-yl)-2-methyl-6-(trifluoromethyl)benzimidazole;2,6-dichloropyrazine;hydride;methane;4-methylaniline;1-methyl-2-nitro-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)aniline;6-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-nitro-4-(trifluoromethyl)aniline;oxido formate
CID 161028921
Abemaciclib Impurity 16 DiTrifluoroacetate
CID 175675574
6-(2-Chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride
CID 163793281

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The IUPAC name of acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane (CID 158133587) is acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane.
What is the SMILES notation for acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The canonical SMILES for acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane is CC(=O)O.COC(C)(OC)OC.Cc1ccc(N)c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc([N+](=O)[O-])c(N)c1.Cc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.Cc1ccc2nc(C)n(-c3cncc(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1.
What is the InChIKey of acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The InChIKey is GESJKPPVKAILSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5.C18H14F3N5O2.C18H16F3N5.C11H7ClF3N3.C7H8N2O2.C5H12O3.C2H4O2/c1-12-3-8-16-17(9-12)28(13(2)25-16)19-11-24-10-18(27-19)26-15-6-4-14(5-7-15)20(21,22)23;1-11-2-7-15(26(27)28)14(8-11)24-17-10-22-9-16(25-17)23-13-5-3-12(4-6-13)18(19,20)21;1-11-2-7-14(22)15(8-11)25-17-10-23-9-16(26-17)24-13-5-3-12(4-6-13)18(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;1-5-2-3-7(9(10)11)6(8)4-5;1-5(6-2,7-3)8-4;1-2(3)4/h3-11H,1-2H3,(H,26,27);2-10H,1H3,(H2,23,24,25);2-10H,22H2,1H3,(H2,24,25,26);1-6H,(H,17,18);2-4H,8H2,1H3;1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane has a molecular weight of 1738.07 g/mol, XLogP of 21.34, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane is sourced from PubChem (CID 158133587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).