5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one

C10H15BrN2O3S — CID 136941717

IUPAC5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C(C)S(C)(=O)=O)[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O3S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)17(3,15)16/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyJGAJAXWLDYVFBQ-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.59
Rot. Bonds4

About 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one

5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 136941717) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID136941717
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Name5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C(C)S(C)(=O)=O)[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O3S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)17(3,15)16/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyJGAJAXWLDYVFBQ-UHFFFAOYSA-N
XLogP1.59
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one (CID 136941717) is 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one is CCCc1nc(C(C)S(C)(=O)=O)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is JGAJAXWLDYVFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)17(3,15)16/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one?
5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 323.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136941717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).