1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H38IN7O — CID 111710300

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111710300) has the molecular formula C20H38IN7O and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111710300
• Molecular Formula: C20H38IN7O
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCC(OC)C(C)(C)C.I
• InChI: InChI=1S/C20H37N7O.HI/c1-20(2,3)17(28-5)16-25-18(21-4)22-10-7-11-26-12-14-27(15-13-26)19-23-8-6-9-24-19;/h6,8-9,17H,7,10-16H2,1-5H3,(H2,21,22,25);1H
• InChIKey: MSYCPSBGOKIJKE-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	1.83
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 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111710300) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCC(OC)C(C)(C)C.I.

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

The InChIKey is MSYCPSBGOKIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O.HI/c1-20(2,3)17(28-5)16-25-18(21-4)22-10-7-11-26-12-14-27(15-13-26)19-23-8-6-9-24-19;/h6,8-9,17H,7,10-16H2,1-5H3,(H2,21,22,25);1H.

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

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 519.48 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111710300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).