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

C22H33FIN7 — CID 111845412

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

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111845412) has the molecular formula C22H33FIN7 and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111845412
• Molecular Formula: C22H33FIN7
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)c(F)c1)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H32FN7.HI/c1-3-24-21(28-17-19-7-6-18(2)20(23)16-19)25-10-5-11-29-12-14-30(15-13-29)22-26-8-4-9-27-22;/h4,6-9,16H,3,5,10-15,17H2,1-2H3,(H2,24,25,28);1H
• InChIKey: YRDVIKTVIAYHKF-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	2.81
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-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111845412) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is YRDVIKTVIAYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7.HI/c1-3-24-21(28-17-19-7-6-18(2)20(23)16-19)25-10-5-11-29-12-14-30(15-13-29)22-26-8-4-9-27-22;/h4,6-9,16H,3,5,10-15,17H2,1-2H3,(H2,24,25,28);1H.

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

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 541.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111845412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).