5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

C11H8BrClN2O2S — CID 66309623

IUPAC5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccc(Cl)s2)c(=O)c1Br
InChIInChI=1S/C11H8BrClN2O2S/c1-6-10(12)11(17)15(5-14-6)4-7(16)8-2-3-9(13)18-8/h2-3,5H,4H2,1H3
InChIKeyGCROLVDXOHPLFT-UHFFFAOYSA-N
MW347.62 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 66309623) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID66309623
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC Name5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccc(Cl)s2)c(=O)c1Br
InChIInChI=1S/C11H8BrClN2O2S/c1-6-10(12)11(17)15(5-14-6)4-7(16)8-2-3-9(13)18-8/h2-3,5H,4H2,1H3
InChIKeyGCROLVDXOHPLFT-UHFFFAOYSA-N
XLogP2.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 66309623) is 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1ncn(CC(=O)c2ccc(Cl)s2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is GCROLVDXOHPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c1-6-10(12)11(17)15(5-14-6)4-7(16)8-2-3-9(13)18-8/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 347.62 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).