3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one

C14H9BrN2O3 — CID 66309127

IUPAC3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1cc2ccccc2o1
InChIInChI=1S/C14H9BrN2O3/c15-10-6-16-8-17(14(10)19)7-11(18)13-5-9-3-1-2-4-12(9)20-13/h1-6,8H,7H2
InChIKeyPRNILXSYTCVUIS-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.63
Rot. Bonds3

About 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one

3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one (PubChem CID 66309127) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one
PubChem CID66309127
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1cc2ccccc2o1
InChIInChI=1S/C14H9BrN2O3/c15-10-6-16-8-17(14(10)19)7-11(18)13-5-9-3-1-2-4-12(9)20-13/h1-6,8H,7H2
InChIKeyPRNILXSYTCVUIS-UHFFFAOYSA-N
XLogP2.63
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-benzofuran-2-yl)-2-oxoethyl]pyridin-2-one
CID 60774223
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 1412322
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
1-(1-benzofuran-2-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797958
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310626
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548832
1-(1-benzofuran-2-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 62206433
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60624376
1-(1-benzofuran-2-yl)-2-ethylsulfinylethanone
CID 64639066
1-[2-(1-benzofuran-2-yl)-2-oxoethyl]azepan-2-one
CID 62025543
1-[2-(1-benzofuran-2-yl)-2-oxoethyl]azocan-2-one
CID 62018083

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one (CID 66309127) is 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one is O=C(Cn1cncc(Br)c1=O)c1cc2ccccc2o1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one?
The InChIKey is PRNILXSYTCVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-10-6-16-8-17(14(10)19)7-11(18)13-5-9-3-1-2-4-12(9)20-13/h1-6,8H,7H2.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one?
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one has a molecular weight of 333.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one is sourced from PubChem (CID 66309127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).