N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C17H24BrIN6S — CID 111206441

IUPACN'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H23BrN6S.HI/c1-2-19-16(22-9-6-14-4-5-15(18)25-14)23-10-12-24(13-11-23)17-20-7-3-8-21-17;/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,22);1H
InChIKeyQTOVBESKCVCEGD-UHFFFAOYSA-N
MW551.30 g/mol
LogP3.25
Rot. Bonds5

About N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206441) has the molecular formula C17H24BrIN6S and a molecular weight of 551.30 g/mol. Its IUPAC name is N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206441
Molecular FormulaC17H24BrIN6S
Molecular Weight551.30 g/mol
Exact Mass550.00
IUPAC NameN'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H23BrN6S.HI/c1-2-19-16(22-9-6-14-4-5-15(18)25-14)23-10-12-24(13-11-23)17-20-7-3-8-21-17;/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,22);1H
InChIKeyQTOVBESKCVCEGD-UHFFFAOYSA-N
XLogP3.25
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699
N-ethyl-4-pyrimidin-2-yl-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111206292
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111206619
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207106
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206441) is N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(Br)s1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QTOVBESKCVCEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN6S.HI/c1-2-19-16(22-9-6-14-4-5-15(18)25-14)23-10-12-24(13-11-23)17-20-7-3-8-21-17;/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,22);1H.
What are the key properties of N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).