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

C20H36IN7O2 — CID 111400982

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111400982) has the molecular formula C20H36IN7O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111400982
• Molecular Formula: C20H36IN7O2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C20H35N7O2.HI/c1-17(2)16-29-15-5-9-22-19(21-3)23-10-6-18(28)26-11-13-27(14-12-26)20-24-7-4-8-25-20;/h4,7-8,17H,5-6,9-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: MMTIBIXIKHPGSF-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111400982) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

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

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

The InChIKey is MMTIBIXIKHPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2.HI/c1-17(2)16-29-15-5-9-22-19(21-3)23-10-6-18(28)26-11-13-27(14-12-26)20-24-7-4-8-25-20;/h4,7-8,17H,5-6,9-16H2,1-3H3,(H2,21,22,23);1H.

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).