ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate

C9H11BrN2O4S — CID 170789098

IUPACethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(S(C)=O)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O4S/c1-3-16-7(13)5-12-8(14)6(10)4-11-9(12)17(2)15/h4H,3,5H2,1-2H3
InChIKeyHCWNTWWUNCTFTE-UHFFFAOYSA-N
MW323.17 g/mol
LogP0.31
Rot. Bonds4

About ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate

ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 170789098) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
PubChem CID170789098
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Nameethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(S(C)=O)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O4S/c1-3-16-7(13)5-12-8(14)6(10)4-11-9(12)17(2)15/h4H,3,5H2,1-2H3
InChIKeyHCWNTWWUNCTFTE-UHFFFAOYSA-N
XLogP0.31
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate (CID 170789098) is ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1c(S(C)=O)ncc(Br)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is HCWNTWWUNCTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-3-16-7(13)5-12-8(14)6(10)4-11-9(12)17(2)15/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 323.17 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 170789098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).