N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H35IN6O — CID 111207731

IUPACN'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H34N6O.HI/c1-2-21-19(24-12-7-17-27-18-8-4-3-5-9-18)25-13-15-26(16-14-25)20-22-10-6-11-23-20;/h6,10-11,18H,2-5,7-9,12-17H2,1H3,(H,21,24);1H
InChIKeyDQUVKWLVTLXDIK-UHFFFAOYSA-N
MW502.45 g/mol
LogP2.92
Rot. Bonds7

About N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207731) has the molecular formula C20H35IN6O and a molecular weight of 502.45 g/mol. Its IUPAC name is N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207731
Molecular FormulaC20H35IN6O
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC NameN'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H34N6O.HI/c1-2-21-19(24-12-7-17-27-18-8-4-3-5-9-18)25-13-15-26(16-14-25)20-22-10-6-11-23-20;/h6,10-11,18H,2-5,7-9,12-17H2,1H3,(H,21,24);1H
InChIKeyDQUVKWLVTLXDIK-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N'-(5-cyclohexyloxypentyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111758749
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208028
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144703
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205126
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207731) is N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is DQUVKWLVTLXDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O.HI/c1-2-21-19(24-12-7-17-27-18-8-4-3-5-9-18)25-13-15-26(16-14-25)20-22-10-6-11-23-20;/h6,10-11,18H,2-5,7-9,12-17H2,1H3,(H,21,24);1H.
What are the key properties of N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).