1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

C26H31F3N8O — CID 178090268

About 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 178090268) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
• PubChem CID: 178090268
• Molecular Formula: C26H31F3N8O
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCCN(C)C)c(N)cc1Nc1nccc(-c2nc3ccccc3n2CC(F)(F)F)n1
• InChI: InChI=1S/C26H31F3N8O/c1-35(2)12-7-13-36(3)22-15-23(38-4)20(14-17(22)30)34-25-31-11-10-19(33-25)24-32-18-8-5-6-9-21(18)37(24)16-26(27,28)29/h5-6,8-11,14-15H,7,12-13,16,30H2,1-4H3,(H,31,33,34)
• InChIKey: AUUKCCMPQPQONN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?

The IUPAC name of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (CID 178090268) is 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?

The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is COc1cc(N(C)CCCN(C)C)c(N)cc1Nc1nccc(-c2nc3ccccc3n2CC(F)(F)F)n1.

What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?

The InChIKey is AUUKCCMPQPQONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-35(2)12-7-13-36(3)22-15-23(38-4)20(14-17(22)30)34-25-31-11-10-19(33-25)24-32-18-8-5-6-9-21(18)37(24)16-26(27,28)29/h5-6,8-11,14-15H,7,12-13,16,30H2,1-4H3,(H,31,33,34).

What are the key properties of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?

1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 528.58 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 178090268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).