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

C22H38N8O — CID 111370433

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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111370433) has the molecular formula C22H38N8O and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111370433
• Molecular Formula: C22H38N8O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.32
• IUPAC Name: 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCN1CCCCC1C)NCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C22H38N8O/c1-19-7-3-4-13-28(19)14-6-11-24-21(23-2)25-12-8-20(31)29-15-17-30(18-16-29)22-26-9-5-10-27-22/h5,9-10,19H,3-4,6-8,11-18H2,1-2H3,(H2,23,24,25)
• InChIKey: SNPHBSYSQWHKEU-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	0.94
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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111370433) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

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

The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCCC1C)NCCC(=O)N1CCN(c2ncccn2)CC1.

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

The InChIKey is SNPHBSYSQWHKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O/c1-19-7-3-4-13-28(19)14-6-11-24-21(23-2)25-12-8-20(31)29-15-17-30(18-16-29)22-26-9-5-10-27-22/h5,9-10,19H,3-4,6-8,11-18H2,1-2H3,(H2,23,24,25).

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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 430.60 g/mol, XLogP of 0.94, 8 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-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111370433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).