N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C16H28N6O3S — CID 111512394

IUPACN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H28N6O3S/c1-3-17-15(20-7-12-25-13-14-26(2,23)24)21-8-10-22(11-9-21)16-18-5-4-6-19-16/h4-6H,3,7-14H2,1-2H3,(H,17,20)
InChIKeyHQLAEGSZNYJRNP-UHFFFAOYSA-N
MW384.51 g/mol
LogP-0.37
Rot. Bonds8

About N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111512394) has the molecular formula C16H28N6O3S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111512394
Molecular FormulaC16H28N6O3S
Molecular Weight384.51 g/mol
Exact Mass384.19
IUPAC NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H28N6O3S/c1-3-17-15(20-7-12-25-13-14-26(2,23)24)21-8-10-22(11-9-21)16-18-5-4-6-19-16/h4-6H,3,7-14H2,1-2H3,(H,17,20)
InChIKeyHQLAEGSZNYJRNP-UHFFFAOYSA-N
XLogP-0.37
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493049
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205568
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426117
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207106

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111512394) is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is HQLAEGSZNYJRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O3S/c1-3-17-15(20-7-12-25-13-14-26(2,23)24)21-8-10-22(11-9-21)16-18-5-4-6-19-16/h4-6H,3,7-14H2,1-2H3,(H,17,20).
What are the key properties of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 384.51 g/mol, XLogP of -0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).