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

C20H33N7O — CID 111257101

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

2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111257101) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111257101
• Molecular Formula: C20H33N7O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.27
• IUPAC Name: 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCC(=O)N1CCN(c2ncccn2)CC1)NC1CCC(C)CC1
• InChI: InChI=1S/C20H33N7O/c1-16-4-6-17(7-5-16)25-19(21-2)22-11-8-18(28)26-12-14-27(15-13-26)20-23-9-3-10-24-20/h3,9-10,16-17H,4-8,11-15H2,1-2H3,(H2,21,22,25)
• InChIKey: GAXDUMMXJUNHMJ-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111257101) is 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

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

The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCC(=O)N1CCN(c2ncccn2)CC1)NC1CCC(C)CC1.

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

The InChIKey is GAXDUMMXJUNHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-16-4-6-17(7-5-16)25-19(21-2)22-11-8-18(28)26-12-14-27(15-13-26)20-23-9-3-10-24-20/h3,9-10,16-17H,4-8,11-15H2,1-2H3,(H2,21,22,25).

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

2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111257101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).