1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione

C12H21N3O2 — CID 55155094

IUPAC1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione
SMILESCCCNCCCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C12H21N3O2/c1-3-6-13-7-4-5-8-15-10-9-14(2)11(16)12(15)17/h9-10,13H,3-8H2,1-2H3
InChIKeyRJRUHJSLJZAQJD-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.33
Rot. Bonds7

About 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione

1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione (PubChem CID 55155094) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione
PubChem CID55155094
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione
SMILESCCCNCCCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C12H21N3O2/c1-3-6-13-7-4-5-8-15-10-9-14(2)11(16)12(15)17/h9-10,13H,3-8H2,1-2H3
InChIKeyRJRUHJSLJZAQJD-UHFFFAOYSA-N
XLogP0.33
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione?
The IUPAC name of 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione (CID 55155094) is 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione is CCCNCCCCn1ccn(C)c(=O)c1=O.
What is the InChIKey of 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione?
The InChIKey is RJRUHJSLJZAQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-6-13-7-4-5-8-15-10-9-14(2)11(16)12(15)17/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione?
1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione has a molecular weight of 239.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(propylamino)butyl]pyrazine-2,3-dione is sourced from PubChem (CID 55155094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).