N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C16H24IN7 — CID 119154691

IUPACN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccn1C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H23N7.HI/c1-17-15(20-13-14-5-3-8-21(14)2)22-9-11-23(12-10-22)16-18-6-4-7-19-16;/h3-8H,9-13H2,1-2H3,(H,17,20);1H
InChIKeyPPODZPHZEYFUDL-UHFFFAOYSA-N
MW441.32 g/mol
LogP1.33
Rot. Bonds3

About N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119154691) has the molecular formula C16H24IN7 and a molecular weight of 441.32 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119154691
Molecular FormulaC16H24IN7
Molecular Weight441.32 g/mol
Exact Mass441.11
IUPAC NameN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccn1C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H23N7.HI/c1-17-15(20-13-14-5-3-8-21(14)2)22-9-11-23(12-10-22)16-18-6-4-7-19-16;/h3-8H,9-13H2,1-2H3,(H,17,20);1H
InChIKeyPPODZPHZEYFUDL-UHFFFAOYSA-N
XLogP1.33
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 51.33
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'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119154761
N'-methyl-4-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130747
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205033
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205880
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119154691) is N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccn1C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PPODZPHZEYFUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7.HI/c1-17-15(20-13-14-5-3-8-21(14)2)22-9-11-23(12-10-22)16-18-6-4-7-19-16;/h3-8H,9-13H2,1-2H3,(H,17,20);1H.
What are the key properties of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 441.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119154691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).