tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C21H37IN8O3 — CID 111886330

About tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886330) has the molecular formula C21H37IN8O3 and a molecular weight of 576.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111886330
• Molecular Formula: C21H37IN8O3
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.20
• IUPAC Name: tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H36N8O3.HI/c1-21(2,3)32-20(31)27-11-5-8-23-18(22-4)24-12-7-17(30)28-13-15-29(16-14-28)19-25-9-6-10-26-19;/h6,9-10H,5,7-8,11-16H2,1-4H3,(H,27,31)(H2,22,23,24);1H
• InChIKey: VFBDMTWSPDEOKL-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 124.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886330) is tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The InChIKey is VFBDMTWSPDEOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O3.HI/c1-21(2,3)32-20(31)27-11-5-8-23-18(22-4)24-12-7-17(30)28-13-15-29(16-14-28)19-25-9-6-10-26-19;/h6,9-10H,5,7-8,11-16H2,1-4H3,(H,27,31)(H2,22,23,24);1H.

What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 576.48 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).