1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one

C16H20FN3O — CID 62940926

IUPAC1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one
SMILESCC(Nc1nccn(C(C)(C)C)c1=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O/c1-11(12-6-5-7-13(17)10-12)19-14-15(21)20(9-8-18-14)16(2,3)4/h5-11H,1-4H3,(H,18,19)
InChIKeyCECYPHCXVWLLNI-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.31
Rot. Bonds3

About 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one

1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one (PubChem CID 62940926) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one
PubChem CID62940926
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one
SMILESCC(Nc1nccn(C(C)(C)C)c1=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O/c1-11(12-6-5-7-13(17)10-12)19-14-15(21)20(9-8-18-14)16(2,3)4/h5-11H,1-4H3,(H,18,19)
InChIKeyCECYPHCXVWLLNI-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one (CID 62940926) is 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one is CC(Nc1nccn(C(C)(C)C)c1=O)c1cccc(F)c1.
What is the InChIKey of 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one?
The InChIKey is CECYPHCXVWLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11(12-6-5-7-13(17)10-12)19-14-15(21)20(9-8-18-14)16(2,3)4/h5-11H,1-4H3,(H,18,19).
What are the key properties of 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one?
1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one has a molecular weight of 289.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one is sourced from PubChem (CID 62940926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).