N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H20Cl2N6 — CID 119117163

IUPACN'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20Cl2N6/c18-14-3-2-13(15(19)12-14)4-7-21-16(20)24-8-10-25(11-9-24)17-22-5-1-6-23-17/h1-3,5-6,12H,4,7-11H2,(H2,20,21)
InChIKeyHQADPGGLWKSLCF-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.46
Rot. Bonds4

About N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119117163) has the molecular formula C17H20Cl2N6 and a molecular weight of 379.30 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119117163
Molecular FormulaC17H20Cl2N6
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC NameN'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20Cl2N6/c18-14-3-2-13(15(19)12-14)4-7-21-16(20)24-8-10-25(11-9-24)17-22-5-1-6-23-17/h1-3,5-6,12H,4,7-11H2,(H2,20,21)
InChIKeyHQADPGGLWKSLCF-UHFFFAOYSA-N
XLogP2.46
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.46
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

N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119145914
N'-[2-(1H-indol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119934702
N'-[2-(1H-indol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762704
N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 119118104
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(1H-indol-5-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120728042
N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
4-pyrimidin-2-yl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 119119334
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119117163) is N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is HQADPGGLWKSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6/c18-14-3-2-13(15(19)12-14)4-7-21-16(20)24-8-10-25(11-9-24)17-22-5-1-6-23-17/h1-3,5-6,12H,4,7-11H2,(H2,20,21).
What are the key properties of N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 379.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119117163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).