3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one

C13H15FN4O — CID 114570610

IUPAC3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one
SMILESNCCCN(c1ccc(F)cc1)c1ncc[nH]c1=O
InChIInChI=1S/C13H15FN4O/c14-10-2-4-11(5-3-10)18(9-1-6-15)12-13(19)17-8-7-16-12/h2-5,7-8H,1,6,9,15H2,(H,17,19)
InChIKeyNBGKJQJSGJUXQG-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.40
Rot. Bonds5

About 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one

3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one (PubChem CID 114570610) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one
PubChem CID114570610
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one
SMILESNCCCN(c1ccc(F)cc1)c1ncc[nH]c1=O
InChIInChI=1S/C13H15FN4O/c14-10-2-4-11(5-3-10)18(9-1-6-15)12-13(19)17-8-7-16-12/h2-5,7-8H,1,6,9,15H2,(H,17,19)
InChIKeyNBGKJQJSGJUXQG-UHFFFAOYSA-N
XLogP1.40
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one?
The IUPAC name of 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one (CID 114570610) is 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one is NCCCN(c1ccc(F)cc1)c1ncc[nH]c1=O.
What is the InChIKey of 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one?
The InChIKey is NBGKJQJSGJUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-10-2-4-11(5-3-10)18(9-1-6-15)12-13(19)17-8-7-16-12/h2-5,7-8H,1,6,9,15H2,(H,17,19).
What are the key properties of 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one?
3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one has a molecular weight of 262.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one is sourced from PubChem (CID 114570610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).