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

C19H30IN9O — CID 111954728

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111954728) has the molecular formula C19H30IN9O and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111954728
• Molecular Formula: C19H30IN9O
• Molecular Weight: 527.42 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnn1C)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C19H29N9O.HI/c1-3-20-18(24-15-16-5-10-25-26(16)2)21-9-6-17(29)27-11-13-28(14-12-27)19-22-7-4-8-23-19;/h4-5,7-8,10H,3,6,9,11-15H2,1-2H3,(H2,20,21,24);1H
• InChIKey: ZFCKLNOLFJWXCL-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	0.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111954728) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCC(=O)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is ZFCKLNOLFJWXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N9O.HI/c1-3-20-18(24-15-16-5-10-25-26(16)2)21-9-6-17(29)27-11-13-28(14-12-27)19-22-7-4-8-23-19;/h4-5,7-8,10H,3,6,9,11-15H2,1-2H3,(H2,20,21,24);1H.

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 527.42 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111954728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).