N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H32IN7 — CID 111206539

IUPACN'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H31N7.HI/c1-4-22-20(25-17-19(26(2)3)18-9-6-5-7-10-18)27-13-15-28(16-14-27)21-23-11-8-12-24-21;/h5-12,19H,4,13-17H2,1-3H3,(H,22,25);1H
InChIKeyUEQCCEURFVVMIH-UHFFFAOYSA-N
MW509.44 g/mol
LogP2.48
Rot. Bonds6

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

N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206539) has the molecular formula C21H32IN7 and a molecular weight of 509.44 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206539
Molecular FormulaC21H32IN7
Molecular Weight509.44 g/mol
Exact Mass509.18
IUPAC NameN'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H31N7.HI/c1-4-22-20(25-17-19(26(2)3)18-9-6-5-7-10-18)27-13-15-28(16-14-27)21-23-11-8-12-24-21;/h5-12,19H,4,13-17H2,1-3H3,(H,22,25);1H
InChIKeyUEQCCEURFVVMIH-UHFFFAOYSA-N
XLogP2.48
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.48
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'}, {'alert_name': 'iodine', '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-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205674
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205186
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207233
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111496108

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206539) is N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(C)C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UEQCCEURFVVMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7.HI/c1-4-22-20(25-17-19(26(2)3)18-9-6-5-7-10-18)27-13-15-28(16-14-27)21-23-11-8-12-24-21;/h5-12,19H,4,13-17H2,1-3H3,(H,22,25);1H.
What are the key properties of N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).