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

C11H8BrIN2O2S — CID 66340710

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BrIN2O2S/c1-6-14-4-7(13)11(17)15(6)5-8(16)9-2-3-10(12)18-9/h2-4H,5H2,1H3
InChIKeyVWWQOCUHXNYRHN-UHFFFAOYSA-N
MW439.07 g/mol
LogP2.86
Rot. Bonds3

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

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340710) has the molecular formula C11H8BrIN2O2S and a molecular weight of 439.07 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340710
Molecular FormulaC11H8BrIN2O2S
Molecular Weight439.07 g/mol
Exact Mass437.85
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BrIN2O2S/c1-6-14-4-7(13)11(17)15(6)5-8(16)9-2-3-10(12)18-9/h2-4H,5H2,1H3
InChIKeyVWWQOCUHXNYRHN-UHFFFAOYSA-N
XLogP2.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.07
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-bromophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342495
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66341613
methyl 2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66342694
N-(2-bromophenyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66342718
5-iodo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 66342700
1-(5-bromothiophen-2-yl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60971828
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 62025426
ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
CID 66342493
N-(2-fluorophenyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66340046
N-(cyclopropylmethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66341152
2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)acetamide
CID 66339829
2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 66340688

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340710) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VWWQOCUHXNYRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrIN2O2S/c1-6-14-4-7(13)11(17)15(6)5-8(16)9-2-3-10(12)18-9/h2-4H,5H2,1H3.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 439.07 g/mol, XLogP of 2.86, 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]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).