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

C17H22BrIN6 — CID 111977350

IUPACN-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H21BrN6.HI/c1-19-16(22-13-14-3-5-15(18)6-4-14)23-9-11-24(12-10-23)17-20-7-2-8-21-17;/h2-8H,9-13H2,1H3,(H,19,22);1H
InChIKeyHXVUMVHUSLIHQR-UHFFFAOYSA-N
MW517.21 g/mol
LogP2.75
Rot. Bonds3

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

N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111977350) has the molecular formula C17H22BrIN6 and a molecular weight of 517.21 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111977350
Molecular FormulaC17H22BrIN6
Molecular Weight517.21 g/mol
Exact Mass516.01
IUPAC NameN-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H21BrN6.HI/c1-19-16(22-13-14-3-5-15(18)6-4-14)23-9-11-24(12-10-23)17-20-7-2-8-21-17;/h2-8H,9-13H2,1H3,(H,19,22);1H
InChIKeyHXVUMVHUSLIHQR-UHFFFAOYSA-N
XLogP2.75
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 52.75
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'-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-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130625
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205148
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
N'-methyl-4-pyrimidin-2-yl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111206894
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-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111977350) is N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HXVUMVHUSLIHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6.HI/c1-19-16(22-13-14-3-5-15(18)6-4-14)23-9-11-24(12-10-23)17-20-7-2-8-21-17;/h2-8H,9-13H2,1H3,(H,19,22);1H.
What are the key properties of N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111977350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).