5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C15H12BrN3O2 — CID 90982914

IUPAC5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)n2cc3ccc(Br)cc3c2)c(=O)[nH]1
InChIInChI=1S/C15H12BrN3O2/c1-9-17-6-11(15(21)18-9)5-14(20)19-7-10-2-3-13(16)4-12(10)8-19/h2-4,6-8H,5H2,1H3,(H,17,18,21)
InChIKeyAKOAXRPKQYPGAT-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.68
Rot. Bonds2

About 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 90982914) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID90982914
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)n2cc3ccc(Br)cc3c2)c(=O)[nH]1
InChIInChI=1S/C15H12BrN3O2/c1-9-17-6-11(15(21)18-9)5-14(20)19-7-10-2-3-13(16)4-12(10)8-19/h2-4,6-8H,5H2,1H3,(H,17,18,21)
InChIKeyAKOAXRPKQYPGAT-UHFFFAOYSA-N
XLogP2.68
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 90982914) is 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(CC(=O)n2cc3ccc(Br)cc3c2)c(=O)[nH]1.
What is the InChIKey of 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is AKOAXRPKQYPGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-9-17-6-11(15(21)18-9)5-14(20)19-7-10-2-3-13(16)4-12(10)8-19/h2-4,6-8H,5H2,1H3,(H,17,18,21).
What are the key properties of 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 346.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromoisoindol-2-yl)-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 90982914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).