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

C18H25IN6O2S — CID 111206351

IUPACN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H24N6O2S.HI/c1-19-17(22-14-15-4-6-16(7-5-15)27(2,25)26)23-10-12-24(13-11-23)18-20-8-3-9-21-18;/h3-9H,10-14H2,1-2H3,(H,19,22);1H
InChIKeySHVMVJQLYSYIMU-UHFFFAOYSA-N
MW516.41 g/mol
LogP1.40
Rot. Bonds4

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

N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206351) has the molecular formula C18H25IN6O2S and a molecular weight of 516.41 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206351
Molecular FormulaC18H25IN6O2S
Molecular Weight516.41 g/mol
Exact Mass516.08
IUPAC NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H24N6O2S.HI/c1-19-17(22-14-15-4-6-16(7-5-15)27(2,25)26)23-10-12-24(13-11-23)18-20-8-3-9-21-18;/h3-9H,10-14H2,1-2H3,(H,19,22);1H
InChIKeySHVMVJQLYSYIMU-UHFFFAOYSA-N
XLogP1.40
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 51.40
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'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N'-methyl-4-pyrimidin-2-yl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111206894
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-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205148
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130625
N-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206351) is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is SHVMVJQLYSYIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.HI/c1-19-17(22-14-15-4-6-16(7-5-15)27(2,25)26)23-10-12-24(13-11-23)18-20-8-3-9-21-18;/h3-9H,10-14H2,1-2H3,(H,19,22);1H.
What are the key properties of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).