4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C14H24BrIN6O2 — CID 109459675

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
InChIInChI=1S/C14H23BrN6O2.HI/c1-16-13(17-4-9-22-2)20-5-7-21(8-6-20)14-18-10-11(15)12(19-14)23-3;/h10H,4-9H2,1-3H3,(H,16,17);1H
InChIKeyZKSKIOLNIOAPGB-UHFFFAOYSA-N
MW515.19 g/mol
LogP1.21
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109459675) has the molecular formula C14H24BrIN6O2 and a molecular weight of 515.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109459675
Molecular FormulaC14H24BrIN6O2
Molecular Weight515.19 g/mol
Exact Mass514.02
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
InChIInChI=1S/C14H23BrN6O2.HI/c1-16-13(17-4-9-22-2)20-5-7-21(8-6-20)14-18-10-11(15)12(19-14)23-3;/h10H,4-9H2,1-3H3,(H,16,17);1H
InChIKeyZKSKIOLNIOAPGB-UHFFFAOYSA-N
XLogP1.21
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-butoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459483
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
CID 109459806
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109459611
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 109459538
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109459859
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[(3-methyloxetan-3-yl)methyl]piperazine-1-carboximidamide
CID 109459808
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 109459738

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109459675) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZKSKIOLNIOAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN6O2.HI/c1-16-13(17-4-9-22-2)20-5-7-21(8-6-20)14-18-10-11(15)12(19-14)23-3;/h10H,4-9H2,1-3H3,(H,16,17);1H.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.19 g/mol, XLogP of 1.21, 5 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-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109459675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).