1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H31F3IN7 — CID 111419958

About 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111419958) has the molecular formula C22H31F3IN7 and a molecular weight of 577.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111419958
• Molecular Formula: C22H31F3IN7
• Molecular Weight: 577.44 g/mol
• Exact Mass: 577.16
• IUPAC Name: 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H30F3N7.HI/c1-2-26-20(30-17-18-5-7-19(8-6-18)22(23,24)25)27-11-4-12-31-13-15-32(16-14-31)21-28-9-3-10-29-21;/h3,5-10H,2,4,11-17H2,1H3,(H2,26,27,30);1H
• InChIKey: ILRJDNBCZJTEHS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111419958) is 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is ILRJDNBCZJTEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7.HI/c1-2-26-20(30-17-18-5-7-19(8-6-18)22(23,24)25)27-11-4-12-31-13-15-32(16-14-31)21-28-9-3-10-29-21;/h3,5-10H,2,4,11-17H2,1H3,(H2,26,27,30);1H.

What are the key properties of 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111419958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).