1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H29IN6O2 — CID 111878826

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111878826) has the molecular formula C22H29IN6O2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111878826
• Molecular Formula: C22H29IN6O2
• Molecular Weight: 536.42 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(-n2nc(C)cc2C)nc1)NCc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C22H28N6O2.HI/c1-15-10-16(2)28(27-15)21-9-6-17(12-24-21)13-25-22(23-3)26-14-18-7-8-19(29-4)11-20(18)30-5;/h6-12H,13-14H2,1-5H3,(H2,23,25,26);1H
• InChIKey: UMDONUHUYGDSNY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111878826) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(-n2nc(C)cc2C)nc1)NCc1ccc(OC)cc1OC.I.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is UMDONUHUYGDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.HI/c1-15-10-16(2)28(27-15)21-9-6-17(12-24-21)13-25-22(23-3)26-14-18-7-8-19(29-4)11-20(18)30-5;/h6-12H,13-14H2,1-5H3,(H2,23,25,26);1H.

What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111878826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).