5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one

C10H15BrN2O3S — CID 103763460

IUPAC5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C10H15BrN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyPGBRRGVKKNHJAS-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.22
Rot. Bonds3

About 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one

5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one (PubChem CID 103763460) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one
PubChem CID103763460
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Name5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C10H15BrN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyPGBRRGVKKNHJAS-UHFFFAOYSA-N
XLogP1.22
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66308100
5-Bromo-3-(3-ethylsulfonylpropyl)-2-methylpyrimidin-4-one
CID 66308171
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-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66310073
5-Bromo-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 66310193
3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
5-Bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one
CID 66310459
5-Bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66310717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one (CID 103763460) is 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one is CC(C)(C)S(=O)(=O)CCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one?
The InChIKey is PGBRRGVKKNHJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one?
5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one has a molecular weight of 323.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-tert-butylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 103763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).