1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione

C16H19FN2O2 — CID 163349719

IUPAC1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione
SMILESCC(C)CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C16H19FN2O2/c1-12(2)7-8-18-9-10-19(16(21)15(18)20)11-13-3-5-14(17)6-4-13/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyMKGAFVKUYBKYKJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.24
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione

1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione (PubChem CID 163349719) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione
PubChem CID163349719
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione
SMILESCC(C)CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C16H19FN2O2/c1-12(2)7-8-18-9-10-19(16(21)15(18)20)11-13-3-5-14(17)6-4-13/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyMKGAFVKUYBKYKJ-UHFFFAOYSA-N
XLogP2.24
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione (CID 163349719) is 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione is CC(C)CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione?
The InChIKey is MKGAFVKUYBKYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-12(2)7-8-18-9-10-19(16(21)15(18)20)11-13-3-5-14(17)6-4-13/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione?
1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione has a molecular weight of 290.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(3-methylbutyl)pyrazine-2,3-dione is sourced from PubChem (CID 163349719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).