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

C21H28FN7O — CID 111876685

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111876685) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111876685
• Molecular Formula: C21H28FN7O
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.23
• IUPAC Name: 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1cccc(F)c1)NCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H28FN7O/c1-2-23-20(27-16-17-5-3-6-18(22)15-17)24-10-7-19(30)28-11-13-29(14-12-28)21-25-8-4-9-26-21/h3-6,8-9,15H,2,7,10-14,16H2,1H3,(H2,23,24,27)
• InChIKey: ZZCJSHLPLUXGTG-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	1.41
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 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111876685) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCC(=O)N1CCN(c2ncccn2)CC1.

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

The InChIKey is ZZCJSHLPLUXGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-2-23-20(27-16-17-5-3-6-18(22)15-17)24-10-7-19(30)28-11-13-29(14-12-28)21-25-8-4-9-26-21/h3-6,8-9,15H,2,7,10-14,16H2,1H3,(H2,23,24,27).

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111876685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).