N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C14H25IN6O2S — CID 111205577

IUPACN-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C14H24N6O2S.HI/c1-3-15-13(18-7-12-23(2,21)22)19-8-10-20(11-9-19)14-16-5-4-6-17-14;/h4-6H,3,7-12H2,1-2H3,(H,15,18);1H
InChIKeyKVYWFPAYTRJUJH-UHFFFAOYSA-N
MW468.37 g/mol
LogP0.23
Rot. Bonds5

About N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205577) has the molecular formula C14H25IN6O2S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205577
Molecular FormulaC14H25IN6O2S
Molecular Weight468.37 g/mol
Exact Mass468.08
IUPAC NameN-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C14H24N6O2S.HI/c1-3-15-13(18-7-12-23(2,21)22)19-8-10-20(11-9-19)14-16-5-4-6-17-14;/h4-6H,3,7-12H2,1-2H3,(H,15,18);1H
InChIKeyKVYWFPAYTRJUJH-UHFFFAOYSA-N
XLogP0.23
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111512394
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205568
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205577) is N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KVYWFPAYTRJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S.HI/c1-3-15-13(18-7-12-23(2,21)22)19-8-10-20(11-9-19)14-16-5-4-6-17-14;/h4-6H,3,7-12H2,1-2H3,(H,15,18);1H.
What are the key properties of N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 468.37 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).