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

C21H28N6 — CID 111208120

IUPACN-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6/c1-2-22-19(25-17-21(9-10-21)18-7-4-3-5-8-18)26-13-15-27(16-14-26)20-23-11-6-12-24-20/h3-8,11-12H,2,9-10,13-17H2,1H3,(H,22,25)
InChIKeyQHEROUUIWFEQAR-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.30
Rot. Bonds5

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

N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111208120) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111208120
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC NameN-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6/c1-2-22-19(25-17-21(9-10-21)18-7-4-3-5-8-18)26-13-15-27(16-14-26)20-23-11-6-12-24-20/h3-8,11-12H,2,9-10,13-17H2,1H3,(H,22,25)
InChIKeyQHEROUUIWFEQAR-UHFFFAOYSA-N
XLogP2.30
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.30
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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856825
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206787
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206908
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide
CID 111167319
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111208120) is N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QHEROUUIWFEQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-2-22-19(25-17-21(9-10-21)18-7-4-3-5-8-18)26-13-15-27(16-14-26)20-23-11-6-12-24-20/h3-8,11-12H,2,9-10,13-17H2,1H3,(H,22,25).
What are the key properties of N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 364.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111208120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).