1-(2-aminobutyl)-4-methylpyrazine-2,3-dione

C9H15N3O2 — CID 62929609

IUPAC1-(2-aminobutyl)-4-methylpyrazine-2,3-dione
SMILESCCC(N)Cn1ccn(C)c(=O)c1=O
InChIInChI=1S/C9H15N3O2/c1-3-7(10)6-12-5-4-11(2)8(13)9(12)14/h4-5,7H,3,6,10H2,1-2H3
InChIKeyANDFSZRWKJIEFW-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.72
Rot. Bonds3

About 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione

1-(2-aminobutyl)-4-methylpyrazine-2,3-dione (PubChem CID 62929609) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(2-aminobutyl)-4-methylpyrazine-2,3-dione
PubChem CID62929609
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-(2-aminobutyl)-4-methylpyrazine-2,3-dione
SMILESCCC(N)Cn1ccn(C)c(=O)c1=O
InChIInChI=1S/C9H15N3O2/c1-3-7(10)6-12-5-4-11(2)8(13)9(12)14/h4-5,7H,3,6,10H2,1-2H3
InChIKeyANDFSZRWKJIEFW-UHFFFAOYSA-N
XLogP-0.72
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-aminobutyl)-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione (CID 62929609) is 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione is CCC(N)Cn1ccn(C)c(=O)c1=O.
What is the InChIKey of 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione?
The InChIKey is ANDFSZRWKJIEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-7(10)6-12-5-4-11(2)8(13)9(12)14/h4-5,7H,3,6,10H2,1-2H3.
What are the key properties of 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione?
1-(2-aminobutyl)-4-methylpyrazine-2,3-dione has a molecular weight of 197.24 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutyl)-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62929609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).