N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide

C14H21F3N6O — CID 119130694

IUPACN-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21F3N6O/c1-2-18-12(21-10-11(24)14(15,16)17)22-6-8-23(9-7-22)13-19-4-3-5-20-13/h3-5,11,24H,2,6-10H2,1H3,(H,18,21)
InChIKeyZIQSVIKJNVULEJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.49
Rot. Bonds4

About N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide

N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide (PubChem CID 119130694) has the molecular formula C14H21F3N6O and a molecular weight of 346.36 g/mol. Its IUPAC name is N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
PubChem CID119130694
Molecular FormulaC14H21F3N6O
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC NameN-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21F3N6O/c1-2-18-12(21-10-11(24)14(15,16)17)22-6-8-23(9-7-22)13-19-4-3-5-20-13/h3-5,11,24H,2,6-10H2,1H3,(H,18,21)
InChIKeyZIQSVIKJNVULEJ-UHFFFAOYSA-N
XLogP0.49
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
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-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-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205501
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207766
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111496108

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide (CID 119130694) is N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)C(F)(F)F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide?
The InChIKey is ZIQSVIKJNVULEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O/c1-2-18-12(21-10-11(24)14(15,16)17)22-6-8-23(9-7-22)13-19-4-3-5-20-13/h3-5,11,24H,2,6-10H2,1H3,(H,18,21).
What are the key properties of N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide?
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide has a molecular weight of 346.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).