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

C9H12BrClN2O3S — CID 106728649

IUPAC5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyWRGSXFHCJDPBCE-UHFFFAOYSA-N
MW343.63 g/mol
LogP1.48
Rot. Bonds4

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

5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728649) has the molecular formula C9H12BrClN2O3S and a molecular weight of 343.63 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728649
Molecular FormulaC9H12BrClN2O3S
Molecular Weight343.63 g/mol
Exact Mass341.94
IUPAC Name5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyWRGSXFHCJDPBCE-UHFFFAOYSA-N
XLogP1.48
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one
CID 66308386
5-Bromo-3-(3-ethylsulfonylpropyl)-6-methylpyrimidin-4-one
CID 66308538
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728649) is 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is CC(C)S(=O)(=O)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is WRGSXFHCJDPBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 343.63 g/mol, XLogP of 1.48, 4 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-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).