4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide

C19H25ClN6 — CID 119131338

IUPAC4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(C)n1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H25ClN6/c1-14-4-5-16(20)12-18(14)25-8-10-26(11-9-25)19(21-3)23-13-17-6-7-22-15(2)24-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,23)
InChIKeyZOXFBOUWJQRLOT-UHFFFAOYSA-N
MW372.90 g/mol
LogP2.64
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119131338) has the molecular formula C19H25ClN6 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID119131338
Molecular FormulaC19H25ClN6
Molecular Weight372.90 g/mol
Exact Mass372.18
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(C)n1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H25ClN6/c1-14-4-5-16(20)12-18(14)25-8-10-26(11-9-25)19(21-3)23-13-17-6-7-22-15(2)24-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,23)
InChIKeyZOXFBOUWJQRLOT-UHFFFAOYSA-N
XLogP2.64
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264222
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide (CID 119131338) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccnc(C)n1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ZOXFBOUWJQRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6/c1-14-4-5-16(20)12-18(14)25-8-10-26(11-9-25)19(21-3)23-13-17-6-7-22-15(2)24-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,23).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 372.90 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119131338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).