5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C8H11BrN2O2S — CID 66284964

IUPAC5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2S/c1-4(2)14-3-5-10-7(12)6(9)8(13)11-5/h4H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyXKTGGLBPNSRIDW-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.88
Rot. Bonds3

About 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 66284964) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID66284964
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2S/c1-4(2)14-3-5-10-7(12)6(9)8(13)11-5/h4H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyXKTGGLBPNSRIDW-UHFFFAOYSA-N
XLogP1.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 66284964) is 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XKTGGLBPNSRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-4(2)14-3-5-10-7(12)6(9)8(13)11-5/h4H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 279.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66284964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).