N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

C15H23F3N6O — CID 119153227

IUPACN-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C15H23F3N6O/c1-3-19-14(21-5-4-15(16,17)18)24-10-8-23(9-11-24)12-13(25)22(2)7-6-20-12/h6-7H,3-5,8-11H2,1-2H3,(H,19,21)
InChIKeyADYGWMWVRSEKNO-UHFFFAOYSA-N
MW360.38 g/mol
LogP0.82
Rot. Bonds4

About N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 119153227) has the molecular formula C15H23F3N6O and a molecular weight of 360.38 g/mol. Its IUPAC name is N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID119153227
Molecular FormulaC15H23F3N6O
Molecular Weight360.38 g/mol
Exact Mass360.19
IUPAC NameN-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C15H23F3N6O/c1-3-19-14(21-5-4-15(16,17)18)24-10-8-23(9-11-24)12-13(25)22(2)7-6-20-12/h6-7H,3-5,8-11H2,1-2H3,(H,19,21)
InChIKeyADYGWMWVRSEKNO-UHFFFAOYSA-N
XLogP0.82
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 119153227) is N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCN(c2nccn(C)c2=O)CC1.
What is the InChIKey of N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is ADYGWMWVRSEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O/c1-3-19-14(21-5-4-15(16,17)18)24-10-8-23(9-11-24)12-13(25)22(2)7-6-20-12/h6-7H,3-5,8-11H2,1-2H3,(H,19,21).
What are the key properties of N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 360.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119153227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).