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

C13H23N3O2 — CID 55155095

IUPAC1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione
SMILESCC(C)CNCCCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C13H23N3O2/c1-11(2)10-14-6-4-5-7-16-9-8-15(3)12(17)13(16)18/h8-9,11,14H,4-7,10H2,1-3H3
InChIKeyWRNFDFNJALPSRF-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.57
Rot. Bonds7

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

1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione (PubChem CID 55155095) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione
PubChem CID55155095
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione
SMILESCC(C)CNCCCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C13H23N3O2/c1-11(2)10-14-6-4-5-7-16-9-8-15(3)12(17)13(16)18/h8-9,11,14H,4-7,10H2,1-3H3
InChIKeyWRNFDFNJALPSRF-UHFFFAOYSA-N
XLogP0.57
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.57
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-(2-methylpropylamino)butyl]pyrazine-2,3-dione?
The IUPAC name of 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione (CID 55155095) is 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione is CC(C)CNCCCCn1ccn(C)c(=O)c1=O.
What is the InChIKey of 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione?
The InChIKey is WRNFDFNJALPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11(2)10-14-6-4-5-7-16-9-8-15(3)12(17)13(16)18/h8-9,11,14H,4-7,10H2,1-3H3.
What are the key properties of 1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione?
1-methyl-4-[4-(2-methylpropylamino)butyl]pyrazine-2,3-dione has a molecular weight of 253.35 g/mol, XLogP of 0.57, 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-(2-methylpropylamino)butyl]pyrazine-2,3-dione is sourced from PubChem (CID 55155095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).