1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C25H25ClF4N8O3 — CID 178090236

About 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 178090236) has the molecular formula C25H25ClF4N8O3 and a molecular weight of 596.97 g/mol. Its IUPAC name is 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 178090236
• Molecular Formula: C25H25ClF4N8O3
• Molecular Weight: 596.97 g/mol
• Exact Mass: 596.17
• IUPAC Name: 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3c(F)cc(Cl)cc3n2CC(F)(F)F)n1
• InChI: InChI=1S/C25H25ClF4N8O3/c1-35(2)7-8-36(3)18-12-21(41-4)17(11-19(18)38(39)40)33-24-31-6-5-16(32-24)23-34-22-15(27)9-14(26)10-20(22)37(23)13-25(28,29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,31,32,33)
• InChIKey: SRSCBZWRFOMUJN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 178090236) is 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3c(F)cc(Cl)cc3n2CC(F)(F)F)n1.

What is the InChIKey of 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is SRSCBZWRFOMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N8O3/c1-35(2)7-8-36(3)18-12-21(41-4)17(11-19(18)38(39)40)33-24-31-6-5-16(32-24)23-34-22-15(27)9-14(26)10-20(22)37(23)13-25(28,29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,31,32,33).

What are the key properties of 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 596.97 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 178090236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).