5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one

C12H17BrN4O2 — CID 155662568

IUPAC5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
SMILESCn1cc(Br)nc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C12H17BrN4O2/c1-16-8-9(13)15-11(12(16)19)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15)
InChIKeyHAVMCSBAOPEFEH-UHFFFAOYSA-N
MW329.20 g/mol
LogP0.97
Rot. Bonds5

About 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one

5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one (PubChem CID 155662568) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
PubChem CID155662568
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
SMILESCn1cc(Br)nc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C12H17BrN4O2/c1-16-8-9(13)15-11(12(16)19)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15)
InChIKeyHAVMCSBAOPEFEH-UHFFFAOYSA-N
XLogP0.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one (CID 155662568) is 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one is Cn1cc(Br)nc(NCCCN2CCCC2=O)c1=O.
What is the InChIKey of 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one?
The InChIKey is HAVMCSBAOPEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-16-8-9(13)15-11(12(16)19)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one?
5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one has a molecular weight of 329.20 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one is sourced from PubChem (CID 155662568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).