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

C11H9BrN2O2S — CID 62025426

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2ccc(Br)s2)cn1
InChIInChI=1S/C11H9BrN2O2S/c1-7-4-11(16)14(6-13-7)5-8(15)9-2-3-10(12)17-9/h2-4,6H,5H2,1H3
InChIKeyUWNYWANSODRKNB-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.26
Rot. Bonds3

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

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 62025426) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID62025426
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2ccc(Br)s2)cn1
InChIInChI=1S/C11H9BrN2O2S/c1-7-4-11(16)14(6-13-7)5-8(15)9-2-3-10(12)17-9/h2-4,6H,5H2,1H3
InChIKeyUWNYWANSODRKNB-UHFFFAOYSA-N
XLogP2.26
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 62025426) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)c2ccc(Br)s2)cn1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is UWNYWANSODRKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-7-4-11(16)14(6-13-7)5-8(15)9-2-3-10(12)17-9/h2-4,6H,5H2,1H3.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 313.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 62025426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).