1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C21H32IN7S — CID 111299402

About 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111299402) has the molecular formula C21H32IN7S and a molecular weight of 541.51 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111299402
• Molecular Formula: C21H32IN7S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(SC)cc1.I
• InChI: InChI=1S/C21H31N7S.HI/c1-22-20(26(2)17-18-5-7-19(29-3)8-6-18)25-11-12-27-13-15-28(16-14-27)21-23-9-4-10-24-21;/h4-10H,11-17H2,1-3H3,(H,22,25);1H
• InChIKey: CTZUUWIQOGCCED-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111299402) is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(SC)cc1.I.

What is the InChIKey of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is CTZUUWIQOGCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7S.HI/c1-22-20(26(2)17-18-5-7-19(29-3)8-6-18)25-11-12-27-13-15-28(16-14-27)21-23-9-4-10-24-21;/h4-10H,11-17H2,1-3H3,(H,22,25);1H.

What are the key properties of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 541.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111299402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).