N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H32N6 — CID 111206042

IUPACN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H32N6/c1-2-21-19(24-9-6-18-15-16-4-5-17(18)14-16)25-10-12-26(13-11-25)20-22-7-3-8-23-20/h3,7-8,16-18H,2,4-6,9-15H2,1H3,(H,21,24)
InChIKeyOSDTZEIWXFFAFJ-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.39
Rot. Bonds5

About N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206042) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206042
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC NameN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H32N6/c1-2-21-19(24-9-6-18-15-16-4-5-17(18)14-16)25-10-12-26(13-11-25)20-22-7-3-8-23-20/h3,7-8,16-18H,2,4-6,9-15H2,1H3,(H,21,24)
InChIKeyOSDTZEIWXFFAFJ-UHFFFAOYSA-N
XLogP2.39
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119557
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168353
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130657
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206042) is N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is OSDTZEIWXFFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-2-21-19(24-9-6-18-15-16-4-5-17(18)14-16)25-10-12-26(13-11-25)20-22-7-3-8-23-20/h3,7-8,16-18H,2,4-6,9-15H2,1H3,(H,21,24).
What are the key properties of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 356.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).