N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C18H27IN8 — CID 119130625

IUPACN-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N(C)C)nc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H26N8.HI/c1-19-17(23-14-15-5-6-16(22-13-15)24(2)3)25-9-11-26(12-10-25)18-20-7-4-8-21-18;/h4-8,13H,9-12,14H2,1-3H3,(H,19,23);1H
InChIKeyWLFYHHGXSQOBEV-UHFFFAOYSA-N
MW482.37 g/mol
LogP1.45
Rot. Bonds4

About N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119130625) has the molecular formula C18H27IN8 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119130625
Molecular FormulaC18H27IN8
Molecular Weight482.37 g/mol
Exact Mass482.14
IUPAC NameN-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N(C)C)nc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H26N8.HI/c1-19-17(23-14-15-5-6-16(22-13-15)24(2)3)25-9-11-26(12-10-25)18-20-7-4-8-21-18;/h4-8,13H,9-12,14H2,1-3H3,(H,19,23);1H
InChIKeyWLFYHHGXSQOBEV-UHFFFAOYSA-N
XLogP1.45
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
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-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207923
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111204927
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207995

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119130625) is N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N(C)C)nc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WLFYHHGXSQOBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8.HI/c1-19-17(23-14-15-5-6-16(22-13-15)24(2)3)25-9-11-26(12-10-25)18-20-7-4-8-21-18;/h4-8,13H,9-12,14H2,1-3H3,(H,19,23);1H.
What are the key properties of N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).