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

C18H23ClN6 — CID 111207960

IUPACN'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23ClN6/c1-2-20-17(23-14-15-4-6-16(19)7-5-15)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,2,10-14H2,1H3,(H,20,23)
InChIKeyRZUVHVJRXPDJBK-UHFFFAOYSA-N
MW358.88 g/mol
LogP2.42
Rot. Bonds4

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

N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207960) has the molecular formula C18H23ClN6 and a molecular weight of 358.88 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207960
Molecular FormulaC18H23ClN6
Molecular Weight358.88 g/mol
Exact Mass358.17
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23ClN6/c1-2-20-17(23-14-15-4-6-16(19)7-5-15)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,2,10-14H2,1H3,(H,20,23)
InChIKeyRZUVHVJRXPDJBK-UHFFFAOYSA-N
XLogP2.42
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 52.42
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'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N-ethyl-N'-[(4-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206500
N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207733
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205393
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111131197

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207960) is N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RZUVHVJRXPDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6/c1-2-20-17(23-14-15-4-6-16(19)7-5-15)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,2,10-14H2,1H3,(H,20,23).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 358.88 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).