1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H36N8O2 — CID 111021627

About 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111021627) has the molecular formula C21H36N8O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111021627
• Molecular Formula: C21H36N8O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.30
• IUPAC Name: 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)N1CCOCC1)NCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H36N8O2/c1-3-22-20(26-17-18(2)27-13-15-31-16-14-27)23-8-5-19(30)28-9-11-29(12-10-28)21-24-6-4-7-25-21/h4,6-7,18H,3,5,8-17H2,1-2H3,(H2,22,23,26)
• InChIKey: KMRXNBSUFWLDLM-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111021627) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCC(=O)N1CCN(c2ncccn2)CC1.

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

The InChIKey is KMRXNBSUFWLDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O2/c1-3-22-20(26-17-18(2)27-13-15-31-16-14-27)23-8-5-19(30)28-9-11-29(12-10-28)21-24-6-4-7-25-21/h4,6-7,18H,3,5,8-17H2,1-2H3,(H2,22,23,26).

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of -0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111021627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).