N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C15H20N6S — CID 119118304

IUPACN'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C15H20N6S/c1-12-3-4-13(22-12)11-19-14(16)20-7-9-21(10-8-20)15-17-5-2-6-18-15/h2-6H,7-11H2,1H3,(H2,16,19)
InChIKeyNYGLBDDWJQHVMK-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.48
Rot. Bonds3

About N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119118304) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119118304
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC NameN'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C15H20N6S/c1-12-3-4-13(22-12)11-19-14(16)20-7-9-21(10-8-20)15-17-5-2-6-18-15/h2-6H,7-11H2,1H3,(H2,16,19)
InChIKeyNYGLBDDWJQHVMK-UHFFFAOYSA-N
XLogP1.48
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117372
N'-[(5-methylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111046068
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119163492
N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205880
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147865
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147877
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'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290

Frequently Asked Questions

What is the IUPAC name of N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119118304) is N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is Cc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NYGLBDDWJQHVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-12-3-4-13(22-12)11-19-14(16)20-7-9-21(10-8-20)15-17-5-2-6-18-15/h2-6H,7-11H2,1H3,(H2,16,19).
What are the key properties of N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 316.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).