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

C18H32IN7O2 — CID 111606006

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111606006) has the molecular formula C18H32IN7O2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111606006
• Molecular Formula: C18H32IN7O2
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCC(C)(C)OC.I
• InChI: InChI=1S/C18H31N7O2.HI/c1-18(2,27-4)14-23-16(19-3)20-9-6-15(26)24-10-12-25(13-11-24)17-21-7-5-8-22-17;/h5,7-8H,6,9-14H2,1-4H3,(H2,19,20,23);1H
• InChIKey: NBTLFTWEWMBURI-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	0.72
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-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111606006) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

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

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

The InChIKey is NBTLFTWEWMBURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2.HI/c1-18(2,27-4)14-23-16(19-3)20-9-6-15(26)24-10-12-25(13-11-24)17-21-7-5-8-22-17;/h5,7-8H,6,9-14H2,1-4H3,(H2,19,20,23);1H.

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111606006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).