N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C18H23ClN6O — CID 111205742

IUPACN-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23ClN6O/c1-20-17(23-9-14-26-16-5-3-15(19)4-6-16)24-10-12-25(13-11-24)18-21-7-2-8-22-18/h2-8H,9-14H2,1H3,(H,20,23)
InChIKeyVXHKKTZCRTTXEF-UHFFFAOYSA-N
MW374.88 g/mol
LogP1.91
Rot. Bonds5

About N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205742) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205742
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23ClN6O/c1-20-17(23-9-14-26-16-5-3-15(19)4-6-16)24-10-12-25(13-11-24)18-21-7-2-8-22-18/h2-8H,9-14H2,1H3,(H,20,23)
InChIKeyVXHKKTZCRTTXEF-UHFFFAOYSA-N
XLogP1.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207070
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206490
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111207859
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205742) is N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCOc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is VXHKKTZCRTTXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-20-17(23-9-14-26-16-5-3-15(19)4-6-16)24-10-12-25(13-11-24)18-21-7-2-8-22-18/h2-8H,9-14H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 374.88 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).