2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione

C18H12BrN3O3 — CID 58796945

IUPAC2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccccn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12BrN3O3/c1-10(22-16(23)11-6-2-3-7-12(11)17(22)24)15-14(19)18(25)21-9-5-4-8-13(21)20-15/h2-10H,1H3
InChIKeyCGERXJIKRBANBE-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.81
Rot. Bonds2

About 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione

2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 58796945) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID58796945
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccccn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12BrN3O3/c1-10(22-16(23)11-6-2-3-7-12(11)17(22)24)15-14(19)18(25)21-9-5-4-8-13(21)20-15/h2-10H,1H3
InChIKeyCGERXJIKRBANBE-UHFFFAOYSA-N
XLogP2.81
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-oxo-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3732697
2-[(3-Butyl-4-oxoquinazolin-2-yl)methyl]isoindole-1,3-dione
CID 1926759
2-methyl-N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}benzamide
CID 16030247
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4856006
2-((3-(3-fluorophenyl)-6-methyl-4-oxo-4H-pyrido-[1,2-a]pyrimidin-2-yl)methyl)isoindoline-1,3-dione
CID 66831346
2-(1-(3-(3-Fluorophenyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 66831375
2-(1-(3-bromo-7-fluoro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 66831385
2-[2-[3-(3-Fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
CID 67509656
2-[2-(3-Bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
CID 91416128
2-[2-[4-(2-Fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 123596723
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-4h-pyridino[1,2-a]pyrimidin-4-one
CID 85783221
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-8-methyl-4h-pyridino[1,2-a]pyrimidin-4-one
CID 129787748

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (CID 58796945) is 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is CC(c1nc2ccccn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is CGERXJIKRBANBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c1-10(22-16(23)11-6-2-3-7-12(11)17(22)24)15-14(19)18(25)21-9-5-4-8-13(21)20-15/h2-10H,1H3.
What are the key properties of 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 398.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58796945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).