5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one

C7H8BrClN2O3S — CID 114583449

IUPAC5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C7H8BrClN2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyCJODSRCRZMKSAV-UHFFFAOYSA-N
MW315.58 g/mol
LogP0.70
Rot. Bonds3

About 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one

5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one (PubChem CID 114583449) has the molecular formula C7H8BrClN2O3S and a molecular weight of 315.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
PubChem CID114583449
Molecular FormulaC7H8BrClN2O3S
Molecular Weight315.58 g/mol
Exact Mass313.91
IUPAC Name5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C7H8BrClN2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyCJODSRCRZMKSAV-UHFFFAOYSA-N
XLogP0.70
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66309131
5-Bromo-3-[2-(ethanesulfonyl)ethyl]-3,4-dihydropyrimidin-4-one
CID 66309139
5-Bromo-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66309982
5-Bromo-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 66310193
5-Bromo-6-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66310454
5-Bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one
CID 66310459
5-Bromo-3-(2-methanesulfonylethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66311098
5-Bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one
CID 103763460
5-Bromo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728585
5-Bromo-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728586
5-Bromo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728587
5-Bromo-6-methyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728588

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one (CID 114583449) is 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one is CS(=O)(=O)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The InChIKey is CJODSRCRZMKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one has a molecular weight of 315.58 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 114583449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).