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

C7H10BrN3O2S — CID 136957236

IUPAC5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyBVRKHSRDDWTGKT-UHFFFAOYSA-N
MW280.15 g/mol
LogP0.32
Rot. Bonds4

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

5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one (PubChem CID 136957236) has the molecular formula C7H10BrN3O2S and a molecular weight of 280.15 g/mol. Its IUPAC name is 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
PubChem CID136957236
Molecular FormulaC7H10BrN3O2S
Molecular Weight280.15 g/mol
Exact Mass278.97
IUPAC Name5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyBVRKHSRDDWTGKT-UHFFFAOYSA-N
XLogP0.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one (CID 136957236) is 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one is CS(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The InChIKey is BVRKHSRDDWTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one has a molecular weight of 280.15 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).