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

C18H25IN6O2S — CID 120580542

IUPACN'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1S(C)(=O)=O.I
InChIInChI=1S/C18H24N6O2S.HI/c1-14-4-5-15(12-16(14)27(2,25)26)13-22-17(19)23-8-10-24(11-9-23)18-20-6-3-7-21-18;/h3-7,12H,8-11,13H2,1-2H3,(H2,19,22);1H
InChIKeyOSHAWJLDUKQQRX-UHFFFAOYSA-N
MW516.41 g/mol
LogP1.44
Rot. Bonds4

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

N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120580542) has the molecular formula C18H25IN6O2S and a molecular weight of 516.41 g/mol. Its IUPAC name is N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120580542
Molecular FormulaC18H25IN6O2S
Molecular Weight516.41 g/mol
Exact Mass516.08
IUPAC NameN'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1S(C)(=O)=O.I
InChIInChI=1S/C18H24N6O2S.HI/c1-14-4-5-15(12-16(14)27(2,25)26)13-22-17(19)23-8-10-24(11-9-23)18-20-6-3-7-21-18;/h3-7,12H,8-11,13H2,1-2H3,(H2,19,22);1H
InChIKeyOSHAWJLDUKQQRX-UHFFFAOYSA-N
XLogP1.44
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 51.44
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'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120064
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120065
4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117372
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662343
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147877

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120580542) is N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is Cc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1S(C)(=O)=O.I.
What is the InChIKey of N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OSHAWJLDUKQQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.HI/c1-14-4-5-15(12-16(14)27(2,25)26)13-22-17(19)23-8-10-24(11-9-23)18-20-6-3-7-21-18;/h3-7,12H,8-11,13H2,1-2H3,(H2,19,22);1H.
What are the key properties of N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120580542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).