1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C24H35N7O — CID 111649150

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111649150) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111649150
• Molecular Formula: C24H35N7O
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.29
• IUPAC Name: 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCc1cc(C)cc(C)c1
• InChI: InChI=1S/C24H35N7O/c1-4-25-23(26-10-6-21-17-19(2)16-20(3)18-21)27-11-7-22(32)30-12-14-31(15-13-30)24-28-8-5-9-29-24/h5,8-9,16-18H,4,6-7,10-15H2,1-3H3,(H2,25,26,27)
• InChIKey: MUDVKZRFCBTRFM-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	1.93
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-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111649150) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCc1cc(C)cc(C)c1.

What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is MUDVKZRFCBTRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O/c1-4-25-23(26-10-6-21-17-19(2)16-20(3)18-21)27-11-7-22(32)30-12-14-31(15-13-30)24-28-8-5-9-29-24/h5,8-9,16-18H,4,6-7,10-15H2,1-3H3,(H2,25,26,27).

What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 437.59 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111649150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).