4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide

C17H31BrIN7O — CID 109459853

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109459853) has the molecular formula C17H31BrIN7O and a molecular weight of 556.29 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109459853
• Molecular Formula: C17H31BrIN7O
• Molecular Weight: 556.29 g/mol
• Exact Mass: 555.08
• IUPAC Name: 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN(C)C(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
• InChI: InChI=1S/C17H30BrN7O.HI/c1-13(2)23(4)7-6-20-16(19-3)24-8-10-25(11-9-24)17-21-12-14(18)15(22-17)26-5;/h12-13H,6-11H2,1-5H3,(H,19,20);1H
• InChIKey: RFIJAZNDRZJHBB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.29
LogP ≤ 5	1.90
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 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 109459853) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(C)C(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1.I.

What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is RFIJAZNDRZJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN7O.HI/c1-13(2)23(4)7-6-20-16(19-3)24-8-10-25(11-9-24)17-21-12-14(18)15(22-17)26-5;/h12-13H,6-11H2,1-5H3,(H,19,20);1H.

What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 556.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109459853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).