benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine

C83H89Cl3F6N18O6 — CID 160799810

IUPACbenzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1.CC(C)(C)OC(=O)Nc1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2ccccc2N)c1.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(NC(=O)OC(C)(C)C)cc(Cl)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1N
InChIInChI=1S/C23H24F3N5O2.C20H16F3N5.C17H20ClN3O2.C10H12Cl2N2O2.C7H9N.C6H8N2/c1-22(2,3)33-21(32)29-16-12-19(28-15-10-8-14(9-11-15)23(24,25)26)31-20(13-16)30-18-7-5-4-6-17(18)27;1-12-25-16-4-2-3-5-17(16)28(12)19-11-14(24)10-18(27-19)26-15-8-6-13(7-9-15)20(21,22)23;1-11-5-7-12(8-6-11)19-15-10-13(9-14(18)21-15)20-16(22)23-17(2,3)4;1-10(2,3)16-9(15)13-6-4-7(11)14-8(12)5-6;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)8/h4-13H,27H2,1-3H3,(H3,28,29,30,31,32);2-11H,1H3,(H3,24,26,27);5-10H,1-4H3,(H2,19,20,21,22);4-5H,1-3H3,(H,13,14,15);2-5H,8H2,1H3;1-4H,7-8H2
InChIKeySCXPXGIBXTUJGJ-UHFFFAOYSA-N
MW1655.09 g/mol
LogP22.89
Rot. Bonds12

About benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine

benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine (PubChem CID 160799810) has the molecular formula C83H89Cl3F6N18O6 and a molecular weight of 1655.09 g/mol. Its IUPAC name is benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine.

Molecular Properties

Compound Namebenzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
PubChem CID160799810
Molecular FormulaC83H89Cl3F6N18O6
Molecular Weight1655.09 g/mol
Exact Mass1652.62
IUPAC Namebenzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1.CC(C)(C)OC(=O)Nc1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2ccccc2N)c1.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(NC(=O)OC(C)(C)C)cc(Cl)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1N
InChIInChI=1S/C23H24F3N5O2.C20H16F3N5.C17H20ClN3O2.C10H12Cl2N2O2.C7H9N.C6H8N2/c1-22(2,3)33-21(32)29-16-12-19(28-15-10-8-14(9-11-15)23(24,25)26)31-20(13-16)30-18-7-5-4-6-17(18)27;1-12-25-16-4-2-3-5-17(16)28(12)19-11-14(24)10-18(27-19)26-15-8-6-13(7-9-15)20(21,22)23;1-11-5-7-12(8-6-11)19-15-10-13(9-14(18)21-15)20-16(22)23-17(2,3)4;1-10(2,3)16-9(15)13-6-4-7(11)14-8(12)5-6;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)8/h4-13H,27H2,1-3H3,(H3,28,29,30,31,32);2-11H,1H3,(H3,24,26,27);5-10H,1-4H3,(H2,19,20,21,22);4-5H,1-3H3,(H,13,14,15);2-5H,8H2,1H3;1-4H,7-8H2
InChIKeySCXPXGIBXTUJGJ-UHFFFAOYSA-N
XLogP22.89
TPSA362.59 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.09
LogP ≤ 522.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine with MolForge

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Related Compounds

tert-butyl 4-[4-[6-chloro-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 69175635
tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridin-4-yl]carbamate
CID 118101584
tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118483589
4-(6-chloro-2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one;6-(6-chloro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157269823
6-(5-chloro-2-ethylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(6-chloro-2-ethylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157713771
tert-butyl N-[2-chloro-6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;6-fluoro-2-methylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;4-methylaniline
CID 158429729
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
CID 158450481
2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158549364
tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158560835
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
potassium;2-chloro-6-(2-methylbenzimidazol-1-yl)pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;4-methylaniline;2-(2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2-methyl-3H-indole;2-methylpropan-2-olate
CID 160726273
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;2-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 161568629

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine?
The IUPAC name of benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine (CID 160799810) is benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine.
What is the SMILES notation for benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine?
The canonical SMILES for benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine is CC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1.CC(C)(C)OC(=O)Nc1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2ccccc2N)c1.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(NC(=O)OC(C)(C)C)cc(Cl)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine?
The InChIKey is SCXPXGIBXTUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.C20H16F3N5.C17H20ClN3O2.C10H12Cl2N2O2.C7H9N.C6H8N2/c1-22(2,3)33-21(32)29-16-12-19(28-15-10-8-14(9-11-15)23(24,25)26)31-20(13-16)30-18-7-5-4-6-17(18)27;1-12-25-16-4-2-3-5-17(16)28(12)19-11-14(24)10-18(27-19)26-15-8-6-13(7-9-15)20(21,22)23;1-11-5-7-12(8-6-11)19-15-10-13(9-14(18)21-15)20-16(22)23-17(2,3)4;1-10(2,3)16-9(15)13-6-4-7(11)14-8(12)5-6;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)8/h4-13H,27H2,1-3H3,(H3,28,29,30,31,32);2-11H,1H3,(H3,24,26,27);5-10H,1-4H3,(H2,19,20,21,22);4-5H,1-3H3,(H,13,14,15);2-5H,8H2,1H3;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine?
benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine has a molecular weight of 1655.09 g/mol, XLogP of 22.89, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine is sourced from PubChem (CID 160799810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).