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

C16H22N6S — CID 111205880

IUPACN'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H22N6S/c1-13-4-5-14(23-13)12-20-15(17-2)21-8-10-22(11-9-21)16-18-6-3-7-19-16/h3-7H,8-12H2,1-2H3,(H,17,20)
InChIKeyNDQFZHOMLAWYJJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.74
Rot. Bonds3

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

N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205880) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205880
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC NameN'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H22N6S/c1-13-4-5-14(23-13)12-20-15(17-2)21-8-10-22(11-9-21)16-18-6-3-7-19-16/h3-7H,8-12H2,1-2H3,(H,17,20)
InChIKeyNDQFZHOMLAWYJJ-UHFFFAOYSA-N
XLogP1.74
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.74
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-4-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130747
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219608
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
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'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119154691
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221143
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205880) is N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(C)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NDQFZHOMLAWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c1-13-4-5-14(23-13)12-20-15(17-2)21-8-10-22(11-9-21)16-18-6-3-7-19-16/h3-7H,8-12H2,1-2H3,(H,17,20).
What are the key properties of N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 330.46 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).