N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H24IN7 — CID 111205033

IUPACN-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H23N7.HI/c1-21-19(25-15-18-17-6-3-2-5-16(17)7-10-22-18)26-11-13-27(14-12-26)20-23-8-4-9-24-20;/h2-10H,11-15H2,1H3,(H,21,25);1H
InChIKeyQUIPKCMTKQAYJA-UHFFFAOYSA-N
MW489.37 g/mol
LogP2.54
Rot. Bonds3

About N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205033) has the molecular formula C20H24IN7 and a molecular weight of 489.37 g/mol. Its IUPAC name is N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205033
Molecular FormulaC20H24IN7
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC NameN-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H23N7.HI/c1-21-19(25-15-18-17-6-3-2-5-16(17)7-10-22-18)26-11-13-27(14-12-26)20-23-8-4-9-24-20;/h2-10H,11-15H2,1H3,(H,21,25);1H
InChIKeyQUIPKCMTKQAYJA-UHFFFAOYSA-N
XLogP2.54
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207070
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119154691
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130663
N'-methyl-4-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130747

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205033) is N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nccc2ccccc12)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QUIPKCMTKQAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7.HI/c1-21-19(25-15-18-17-6-3-2-5-16(17)7-10-22-18)26-11-13-27(14-12-26)20-23-8-4-9-24-20;/h2-10H,11-15H2,1H3,(H,21,25);1H.
What are the key properties of N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).