3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione

C10H7BrClFN2O2S — CID 114139829

IUPAC3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(F)c(=O)n1CCc1ccc(Br)s1
InChIInChI=1S/C10H7BrClFN2O2S/c11-6-2-1-5(18-6)3-4-15-9(16)7(13)8(12)14-10(15)17/h1-2H,3-4H2,(H,14,17)
InChIKeyAEDKCSXCSJAPEQ-UHFFFAOYSA-N
MW353.60 g/mol
LogP2.40
Rot. Bonds3

About 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione

3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 114139829) has the molecular formula C10H7BrClFN2O2S and a molecular weight of 353.60 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID114139829
Molecular FormulaC10H7BrClFN2O2S
Molecular Weight353.60 g/mol
Exact Mass351.91
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(F)c(=O)n1CCc1ccc(Br)s1
InChIInChI=1S/C10H7BrClFN2O2S/c11-6-2-1-5(18-6)3-4-15-9(16)7(13)8(12)14-10(15)17/h1-2H,3-4H2,(H,14,17)
InChIKeyAEDKCSXCSJAPEQ-UHFFFAOYSA-N
XLogP2.40
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione (CID 114139829) is 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cl)c(F)c(=O)n1CCc1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is AEDKCSXCSJAPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O2S/c11-6-2-1-5(18-6)3-4-15-9(16)7(13)8(12)14-10(15)17/h1-2H,3-4H2,(H,14,17).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 353.60 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).