1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

C26H31F3N8O2 — CID 178090269

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 178090269) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 178090269
• Molecular Formula: C26H31F3N8O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1ccc2nc(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OC)n3)n(CC(F)(F)F)c2c1
• InChI: InChI=1S/C26H31F3N8O2/c1-35(2)10-11-36(3)21-14-23(39-5)20(13-17(21)30)34-25-31-9-8-19(33-25)24-32-18-7-6-16(38-4)12-22(18)37(24)15-26(27,28)29/h6-9,12-14H,10-11,15,30H2,1-5H3,(H,31,33,34)
• InChIKey: MAONFVVMVIKZOJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (CID 178090269) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is COc1ccc2nc(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OC)n3)n(CC(F)(F)F)c2c1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is MAONFVVMVIKZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-35(2)10-11-36(3)21-14-23(39-5)20(13-17(21)30)34-25-31-9-8-19(33-25)24-32-18-7-6-16(38-4)12-22(18)37(24)15-26(27,28)29/h6-9,12-14H,10-11,15,30H2,1-5H3,(H,31,33,34).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 544.58 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 178090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).