1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

C45H39F7N12O6 — CID 158897907

About 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 158897907) has the molecular formula C45H39F7N12O6 and a molecular weight of 976.87 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
• PubChem CID: 158897907
• Molecular Formula: C45H39F7N12O6
• Molecular Weight: 976.87 g/mol
• Exact Mass: 976.30
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
• SMILES: CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].Cn1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)n2)c2ccccc21
• InChI: InChI=1S/C25H26F3N7O3.C20H13F4N5O3/c1-32(2)11-12-33(3)21-14-23(38-25(26,27)28)19(13-22(21)35(36)37)31-24-29-10-9-18(30-24)17-15-34(4)20-8-6-5-7-16(17)20;1-28-10-12(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/h5-10,13-15H,11-12H2,1-4H3,(H,29,30,31);2-10H,1H3,(H,25,26,27)
• InChIKey: JFBKJBQGQPPPTQ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 196.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.87
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 158897907) is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].Cn1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)n2)c2ccccc21.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?

The InChIKey is JFBKJBQGQPPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3.C20H13F4N5O3/c1-32(2)11-12-33(3)21-14-23(38-25(26,27)28)19(13-22(21)35(36)37)31-24-29-10-9-18(30-24)17-15-34(4)20-8-6-5-7-16(17)20;1-28-10-12(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/h5-10,13-15H,11-12H2,1-4H3,(H,29,30,31);2-10H,1H3,(H,25,26,27).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?

1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 976.87 g/mol, XLogP of 10.51, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-2-nitro-5-(trifluoromethoxy)benzene-1,4-diamine;N-[4-fluoro-5-nitro-2-(trifluoromethoxy)phenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 158897907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).