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

C22H33N7O — CID 111205674

IUPACN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N7O/c1-5-23-21(28-13-15-29(16-14-28)22-24-11-6-12-25-22)26-17-20(27(2)3)18-7-9-19(30-4)10-8-18/h6-12,20H,5,13-17H2,1-4H3,(H,23,26)
InChIKeyQKFKJWGDBKISJR-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.88
Rot. Bonds7

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

N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205674) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205674
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N7O/c1-5-23-21(28-13-15-29(16-14-28)22-24-11-6-12-25-22)26-17-20(27(2)3)18-7-9-19(30-4)10-8-18/h6-12,20H,5,13-17H2,1-4H3,(H,23,26)
InChIKeyQKFKJWGDBKISJR-UHFFFAOYSA-N
XLogP1.88
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205186
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111503076
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 119130694

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205674) is N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QKFKJWGDBKISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-5-23-21(28-13-15-29(16-14-28)22-24-11-6-12-25-22)26-17-20(27(2)3)18-7-9-19(30-4)10-8-18/h6-12,20H,5,13-17H2,1-4H3,(H,23,26).
What are the key properties of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).