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

C21H28F2IN7O2 — CID 111865257

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111865257) has the molecular formula C21H28F2IN7O2 and a molecular weight of 575.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111865257
• Molecular Formula: C21H28F2IN7O2
• Molecular Weight: 575.40 g/mol
• Exact Mass: 575.13
• IUPAC Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccccc1OC(F)F.I
• InChI: InChI=1S/C21H27F2N7O2.HI/c1-24-20(28-15-16-5-2-3-6-17(16)32-19(22)23)25-10-7-18(31)29-11-13-30(14-12-29)21-26-8-4-9-27-21;/h2-6,8-9,19H,7,10-15H2,1H3,(H2,24,25,28);1H
• InChIKey: DITWXJGWPLNQBR-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.40
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111865257) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccccc1OC(F)F.I.

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

The InChIKey is DITWXJGWPLNQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N7O2.HI/c1-24-20(28-15-16-5-2-3-6-17(16)32-19(22)23)25-10-7-18(31)29-11-13-30(14-12-29)21-26-8-4-9-27-21;/h2-6,8-9,19H,7,10-15H2,1H3,(H2,24,25,28);1H.

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 575.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111865257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).