N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C18H28N8 — CID 111206238

IUPACN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N8/c1-3-19-17(20-7-4-6-16-14-23-24(2)15-16)25-10-12-26(13-11-25)18-21-8-5-9-22-18/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3,(H,19,20)
InChIKeyRCUXLFJOJPMPQU-UHFFFAOYSA-N
MW356.48 g/mol
LogP0.93
Rot. Bonds6

About N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206238) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206238
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N8/c1-3-19-17(20-7-4-6-16-14-23-24(2)15-16)25-10-12-26(13-11-25)18-21-8-5-9-22-18/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3,(H,19,20)
InChIKeyRCUXLFJOJPMPQU-UHFFFAOYSA-N
XLogP0.93
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379120
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111185194
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956251
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743460
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205126
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427272
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206393

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206238) is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCCc1cnn(C)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RCUXLFJOJPMPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-3-19-17(20-7-4-6-16-14-23-24(2)15-16)25-10-12-26(13-11-25)18-21-8-5-9-22-18/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 356.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).