N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C22H33N7 — CID 111205186

IUPACN'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(Cc1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N7/c1-4-23-21(26-18-20(27(2)3)17-19-9-6-5-7-10-19)28-13-15-29(16-14-28)22-24-11-8-12-25-22/h5-12,20H,4,13-18H2,1-3H3,(H,23,26)
InChIKeyNHZQPNYOJPVYBA-UHFFFAOYSA-N
MW395.56 g/mol
LogP1.74
Rot. Bonds7

About N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205186) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205186
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC NameN'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(Cc1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N7/c1-4-23-21(26-18-20(27(2)3)17-19-9-6-5-7-10-19)28-13-15-29(16-14-28)22-24-11-8-12-25-22/h5-12,20H,4,13-18H2,1-3H3,(H,23,26)
InChIKeyNHZQPNYOJPVYBA-UHFFFAOYSA-N
XLogP1.74
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111496108
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205674
N'-[2-(dimethylamino)-3-phenylpropyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959764
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205186) is N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(Cc1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NHZQPNYOJPVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c1-4-23-21(26-18-20(27(2)3)17-19-9-6-5-7-10-19)28-13-15-29(16-14-28)22-24-11-8-12-25-22/h5-12,20H,4,13-18H2,1-3H3,(H,23,26).
What are the key properties of N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 395.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).