4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide

C17H27IN6 — CID 120514421

IUPAC4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\C1CCC12CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6.HI/c18-15(21-14-4-7-17(14)5-1-2-6-17)22-10-12-23(13-11-22)16-19-8-3-9-20-16;/h3,8-9,14H,1-2,4-7,10-13H2,(H2,18,21);1H
InChIKeyGTCBMINMAQSFIZ-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.25
Rot. Bonds2

About 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide

4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120514421) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120514421
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\C1CCC12CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6.HI/c18-15(21-14-4-7-17(14)5-1-2-6-17)22-10-12-23(13-11-22)16-19-8-3-9-20-16;/h3,8-9,14H,1-2,4-7,10-13H2,(H2,18,21);1H
InChIKeyGTCBMINMAQSFIZ-UHFFFAOYSA-N
XLogP2.25
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.25
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'-(3-hydroxycyclobutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098254
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117256
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409
N'-[(1-methylsulfanylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120605910
(1-aminocyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 60865819
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide
CID 120671406
N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148017

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide (CID 120514421) is 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\C1CCC12CCCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GTCBMINMAQSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c18-15(21-14-4-7-17(14)5-1-2-6-17)22-10-12-23(13-11-22)16-19-8-3-9-20-16;/h3,8-9,14H,1-2,4-7,10-13H2,(H2,18,21);1H.
What are the key properties of 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide?
4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120514421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).