N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C16H25IN8S — CID 119163492

IUPACN'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)c1nnc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1.I
InChIInChI=1S/C16H24N8S.HI/c1-16(2,3)13-22-21-12(25-13)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6H,7-11H2,1-3H3,(H2,17,20);1H
InChIKeyHEWQEBZCFBLMRS-UHFFFAOYSA-N
MW488.40 g/mol
LogP1.88
Rot. Bonds3

About N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119163492) has the molecular formula C16H25IN8S and a molecular weight of 488.40 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119163492
Molecular FormulaC16H25IN8S
Molecular Weight488.40 g/mol
Exact Mass488.10
IUPAC NameN'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)c1nnc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1.I
InChIInChI=1S/C16H24N8S.HI/c1-16(2,3)13-22-21-12(25-13)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6H,7-11H2,1-3H3,(H2,17,20);1H
InChIKeyHEWQEBZCFBLMRS-UHFFFAOYSA-N
XLogP1.88
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117372
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
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
4-pyrimidin-2-yl-N'-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119121480
N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147865

Frequently Asked Questions

What is the IUPAC name of N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119163492) is N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CC(C)(C)c1nnc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1.I.
What is the InChIKey of N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HEWQEBZCFBLMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8S.HI/c1-16(2,3)13-22-21-12(25-13)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6H,7-11H2,1-3H3,(H2,17,20);1H.
What are the key properties of N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119163492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).