1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C17H27F3IN7O — CID 111772563

About 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111772563) has the molecular formula C17H27F3IN7O and a molecular weight of 529.35 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111772563
• Molecular Formula: C17H27F3IN7O
• Molecular Weight: 529.35 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCNc1nccc(C(F)(F)F)n1.I
• InChI: InChI=1S/C17H26F3N7O.HI/c1-2-21-15(22-7-4-12-27-11-3-5-14(27)28)24-9-10-25-16-23-8-6-13(26-16)17(18,19)20;/h6,8H,2-5,7,9-12H2,1H3,(H2,21,22,24)(H,23,25,26);1H
• InChIKey: KNTVERYWVLRSIS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 94.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
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-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111772563) is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCNc1nccc(C(F)(F)F)n1.I.

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

The InChIKey is KNTVERYWVLRSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N7O.HI/c1-2-21-15(22-7-4-12-27-11-3-5-14(27)28)24-9-10-25-16-23-8-6-13(26-16)17(18,19)20;/h6,8H,2-5,7,9-12H2,1H3,(H2,21,22,24)(H,23,25,26);1H.

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

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 529.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111772563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).