1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione

C18H13BrN4O3 — CID 22724125

IUPAC1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cccc(-n2c(=O)cnc3cccnc32)c1CBr
InChIInChI=1S/C18H13BrN4O3/c19-9-11-13(22-15(24)6-7-16(22)25)4-1-5-14(11)23-17(26)10-21-12-3-2-8-20-18(12)23/h1-5,8,10H,6-7,9H2
InChIKeySMWJAJISPDDIAV-UHFFFAOYSA-N
MW413.23 g/mol
LogP2.33
Rot. Bonds3

About 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione

1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 22724125) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID22724125
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cccc(-n2c(=O)cnc3cccnc32)c1CBr
InChIInChI=1S/C18H13BrN4O3/c19-9-11-13(22-15(24)6-7-16(22)25)4-1-5-14(11)23-17(26)10-21-12-3-2-8-20-18(12)23/h1-5,8,10H,6-7,9H2
InChIKeySMWJAJISPDDIAV-UHFFFAOYSA-N
XLogP2.33
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione (CID 22724125) is 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1cccc(-n2c(=O)cnc3cccnc32)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is SMWJAJISPDDIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c19-9-11-13(22-15(24)6-7-16(22)25)4-1-5-14(11)23-17(26)10-21-12-3-2-8-20-18(12)23/h1-5,8,10H,6-7,9H2.
What are the key properties of 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione?
1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 413.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22724125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).