3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

C40H27ClF8N10O6 — CID 159779462

IUPAC3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCn1cc(-c2ccnc(Cl)n2)c2ccccc21.Cn1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)n2)c2ccccc21.Nc1cc([N+](=O)[O-])c(F)cc1OC(F)(F)F
InChIInChI=1S/C20H13F4N5O3.C13H10ClN3.C7H4F4N2O3/c1-28-10-12(11-4-2-3-5-16(11)28)14-6-7-25-19(26-14)27-15-9-17(29(30)31)13(21)8-18(15)32-20(22,23)24;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;8-3-1-6(16-7(9,10)11)4(12)2-5(3)13(14)15/h2-10H,1H3,(H,25,26,27);2-8H,1H3;1-2H,12H2
InChIKeyNHECJJGHYFEKET-UHFFFAOYSA-N
MW931.16 g/mol
LogP10.83
Rot. Bonds8

About 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 159779462) has the molecular formula C40H27ClF8N10O6 and a molecular weight of 931.16 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID159779462
Molecular FormulaC40H27ClF8N10O6
Molecular Weight931.16 g/mol
Exact Mass930.17
IUPAC Name3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCn1cc(-c2ccnc(Cl)n2)c2ccccc21.Cn1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)n2)c2ccccc21.Nc1cc([N+](=O)[O-])c(F)cc1OC(F)(F)F
InChIInChI=1S/C20H13F4N5O3.C13H10ClN3.C7H4F4N2O3/c1-28-10-12(11-4-2-3-5-16(11)28)14-6-7-25-19(26-14)27-15-9-17(29(30)31)13(21)8-18(15)32-20(22,23)24;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;8-3-1-6(16-7(9,10)11)4(12)2-5(3)13(14)15/h2-10H,1H3,(H,25,26,27);2-8H,1H3;1-2H,12H2
InChIKeyNHECJJGHYFEKET-UHFFFAOYSA-N
XLogP10.83
TPSA204.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.16
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

1,3-Benzenediamine, 4-fluoro-6-methoxy-N1-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-
CID 141509363
N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 71239058
N-[2-fluoro-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-2-carboxamide
CID 168282749
N-[3-fluoro-4-[3-(2-nitroimidazol-1-yl)propoxy]phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 165177117
N-[3-fluoro-4-[4-(2-nitroimidazol-1-yl)butoxy]phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 172443734
N-[3-fluoro-4-[5-(2-nitroimidazol-1-yl)pentoxy]phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 172449498
N-[3-fluoro-4-[4-(4-nitroimidazol-1-yl)butoxy]phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 172468156
4-(1-methylindol-3-yl)-N-[4-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]phenyl]pyrimidin-2-amine
CID 172455881
N-[3-fluoro-4-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 172466523
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine
CID 130412922
N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-(2,2,2-trifluoroethyl)-1H-indol-3-YL)pyrimidin-2-amine
CID 130412923
3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine
CID 58367980

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 159779462) is 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.Cn1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)n2)c2ccccc21.Nc1cc([N+](=O)[O-])c(F)cc1OC(F)(F)F.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is NHECJJGHYFEKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O3.C13H10ClN3.C7H4F4N2O3/c1-28-10-12(11-4-2-3-5-16(11)28)14-6-7-25-19(26-14)27-15-9-17(29(30)31)13(21)8-18(15)32-20(22,23)24;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;8-3-1-6(16-7(9,10)11)4(12)2-5(3)13(14)15/h2-10H,1H3,(H,25,26,27);2-8H,1H3;1-2H,12H2.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 931.16 g/mol, XLogP of 10.83, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-1-methylindole;4-fluoro-5-nitro-2-(trifluoromethoxy)aniline;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 159779462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).