dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate

C95H84ClK2N21O11 — CID 158519266

IUPACdipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
SMILESCC.CNc1cc(-n2ccc3ccc(-c4cc(N)ccc4C)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc(NC(=O)Nc5ccccc5OC)c4)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)ncn1.COc1ccccc1N=C=O.O=CO[O-].O=[N+]([O-])c1cccc(-c2ccc3ccn(-c4cc(Cl)ncn4)c3c2)c1.[H-].[K+].[K+]
InChIInChI=1S/C27H24N6O2.C20H19N5.C19H15N5O2.C18H11ClN4O2.C8H7NO2.C2H6.CH2O3.2K.H/c1-28-25-16-26(30-17-29-25)33-13-12-18-10-11-20(15-23(18)33)19-6-5-7-21(14-19)31-27(34)32-22-8-3-4-9-24(22)35-2;1-13-3-6-16(21)10-17(13)15-5-4-14-7-8-25(18(14)9-15)20-11-19(22-2)23-12-24-20;1-20-18-11-19(22-12-21-18)23-8-7-13-5-6-15(10-17(13)23)14-3-2-4-16(9-14)24(25)26;19-17-10-18(21-11-20-17)22-7-6-12-4-5-14(9-16(12)22)13-2-1-3-15(8-13)23(24)25;1-11-8-5-3-2-4-7(8)9-6-10;1-2;2-1-4-3;;;/h3-17H,1-2H3,(H,28,29,30)(H2,31,32,34);3-12H,21H2,1-2H3,(H,22,23,24);2-12H,1H3,(H,20,21,22);1-11H;2-5H,1H3;1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyHSLQXOZLGPXAFH-UHFFFAOYSA-M
MW1809.50 g/mol
LogP13.73
Rot. Bonds19

About dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate

dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate (PubChem CID 158519266) has the molecular formula C95H84ClK2N21O11 and a molecular weight of 1809.50 g/mol. Its IUPAC name is dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate.

Molecular Properties

Compound Namedipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
PubChem CID158519266
Molecular FormulaC95H84ClK2N21O11
Molecular Weight1809.50 g/mol
Exact Mass1807.56
IUPAC Namedipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
SMILESCC.CNc1cc(-n2ccc3ccc(-c4cc(N)ccc4C)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc(NC(=O)Nc5ccccc5OC)c4)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)ncn1.COc1ccccc1N=C=O.O=CO[O-].O=[N+]([O-])c1cccc(-c2ccc3ccn(-c4cc(Cl)ncn4)c3c2)c1.[H-].[K+].[K+]
InChIInChI=1S/C27H24N6O2.C20H19N5.C19H15N5O2.C18H11ClN4O2.C8H7NO2.C2H6.CH2O3.2K.H/c1-28-25-16-26(30-17-29-25)33-13-12-18-10-11-20(15-23(18)33)19-6-5-7-21(14-19)31-27(34)32-22-8-3-4-9-24(22)35-2;1-13-3-6-16(21)10-17(13)15-5-4-14-7-8-25(18(14)9-15)20-11-19(22-2)23-12-24-20;1-20-18-11-19(22-12-21-18)23-8-7-13-5-6-15(10-17(13)23)14-3-2-4-16(9-14)24(25)26;19-17-10-18(21-11-20-17)22-7-6-12-4-5-14(9-16(12)22)13-2-1-3-15(8-13)23(24)25;1-11-8-5-3-2-4-7(8)9-6-10;1-2;2-1-4-3;;;/h3-17H,1-2H3,(H,28,29,30)(H2,31,32,34);3-12H,21H2,1-2H3,(H,22,23,24);2-12H,1H3,(H,20,21,22);1-11H;2-5H,1H3;1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyHSLQXOZLGPXAFH-UHFFFAOYSA-M
XLogP13.73
TPSA409.61 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001809.50
LogP ≤ 513.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate with MolForge

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Related Compounds

dipotassium;6-[6-(3-aminophenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
CID 160331070
4-[6-(3-Aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine
CID 161309377

Frequently Asked Questions

What is the IUPAC name of dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate?
The IUPAC name of dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate (CID 158519266) is dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate.
What is the SMILES notation for dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate?
The canonical SMILES for dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate is CC.CNc1cc(-n2ccc3ccc(-c4cc(N)ccc4C)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc(NC(=O)Nc5ccccc5OC)c4)cc32)ncn1.CNc1cc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)ncn1.COc1ccccc1N=C=O.O=CO[O-].O=[N+]([O-])c1cccc(-c2ccc3ccn(-c4cc(Cl)ncn4)c3c2)c1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate?
The InChIKey is HSLQXOZLGPXAFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N6O2.C20H19N5.C19H15N5O2.C18H11ClN4O2.C8H7NO2.C2H6.CH2O3.2K.H/c1-28-25-16-26(30-17-29-25)33-13-12-18-10-11-20(15-23(18)33)19-6-5-7-21(14-19)31-27(34)32-22-8-3-4-9-24(22)35-2;1-13-3-6-16(21)10-17(13)15-5-4-14-7-8-25(18(14)9-15)20-11-19(22-2)23-12-24-20;1-20-18-11-19(22-12-21-18)23-8-7-13-5-6-15(10-17(13)23)14-3-2-4-16(9-14)24(25)26;19-17-10-18(21-11-20-17)22-7-6-12-4-5-14(9-16(12)22)13-2-1-3-15(8-13)23(24)25;1-11-8-5-3-2-4-7(8)9-6-10;1-2;2-1-4-3;;;/h3-17H,1-2H3,(H,28,29,30)(H2,31,32,34);3-12H,21H2,1-2H3,(H,22,23,24);2-12H,1H3,(H,20,21,22);1-11H;2-5H,1H3;1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate?
dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate has a molecular weight of 1809.50 g/mol, XLogP of 13.73, 19 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate is sourced from PubChem (CID 158519266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).