N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C22H31IN6 — CID 111207981

IUPACN-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCc2ccccc21)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H30N6.HI/c1-2-23-21(26-17-19-9-5-8-18-7-3-4-10-20(18)19)27-13-15-28(16-14-27)22-24-11-6-12-25-22;/h3-4,6-7,10-12,19H,2,5,8-9,13-17H2,1H3,(H,23,26);1H
InChIKeyIZBLNZPQNJSPQJ-UHFFFAOYSA-N
MW506.44 g/mol
LogP3.30
Rot. Bonds4

About N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111207981) has the molecular formula C22H31IN6 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111207981
Molecular FormulaC22H31IN6
Molecular Weight506.44 g/mol
Exact Mass506.17
IUPAC NameN-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCc2ccccc21)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H30N6.HI/c1-2-23-21(26-17-19-9-5-8-18-7-3-4-10-20(18)19)27-13-15-28(16-14-27)22-24-11-6-12-25-22;/h3-4,6-7,10-12,19H,2,5,8-9,13-17H2,1H3,(H,23,26);1H
InChIKeyIZBLNZPQNJSPQJ-UHFFFAOYSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119160110
(3R)-N-ethyl-3-hydroxy-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111549772
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205574
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130657
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205477
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205702
N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207731
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111207981) is N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCc2ccccc21)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IZBLNZPQNJSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.HI/c1-2-23-21(26-17-19-9-5-8-18-7-3-4-10-20(18)19)27-13-15-28(16-14-27)22-24-11-6-12-25-22;/h3-4,6-7,10-12,19H,2,5,8-9,13-17H2,1H3,(H,23,26);1H.
What are the key properties of N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).