5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one

C8H10BrClN2O3S — CID 114583313

IUPAC5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2O3S/c1-16(14,15)4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyJKQOXKNMGYMQAA-UHFFFAOYSA-N
MW329.60 g/mol
LogP1.09
Rot. Bonds4

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

5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one (PubChem CID 114583313) has the molecular formula C8H10BrClN2O3S and a molecular weight of 329.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
PubChem CID114583313
Molecular FormulaC8H10BrClN2O3S
Molecular Weight329.60 g/mol
Exact Mass327.93
IUPAC Name5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2O3S/c1-16(14,15)4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyJKQOXKNMGYMQAA-UHFFFAOYSA-N
XLogP1.09
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(3-ethylsulfonylpropyl)-2-methylpyrimidin-4-one
CID 66308171
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
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one (CID 114583313) is 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one is CS(=O)(=O)CCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The InChIKey is JKQOXKNMGYMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O3S/c1-16(14,15)4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one has a molecular weight of 329.60 g/mol, XLogP of 1.09, 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-(3-methylsulfonylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114583313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).