N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H28N6S — CID 111496108

IUPACN-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H28N6S/c1-3-21-19(24-16-17(2)27-18-8-5-4-6-9-18)25-12-14-26(15-13-25)20-22-10-7-11-23-20/h4-11,17H,3,12-16H2,1-2H3,(H,21,24)
InChIKeyPFKQDZLCUGFWFJ-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.74
Rot. Bonds6

About N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111496108) has the molecular formula C20H28N6S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111496108
Molecular FormulaC20H28N6S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC NameN-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H28N6S/c1-3-21-19(24-16-17(2)27-18-8-5-4-6-9-18)25-12-14-26(15-13-25)20-22-10-7-11-23-20/h4-11,17H,3,12-16H2,1-2H3,(H,21,24)
InChIKeyPFKQDZLCUGFWFJ-UHFFFAOYSA-N
XLogP2.74
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.74
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-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'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148330
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
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)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205186
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 119130694
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207233

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111496108) is N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PFKQDZLCUGFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S/c1-3-21-19(24-16-17(2)27-18-8-5-4-6-9-18)25-12-14-26(15-13-25)20-22-10-7-11-23-20/h4-11,17H,3,12-16H2,1-2H3,(H,21,24).
What are the key properties of N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 384.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111496108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).