5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one

C8H11BrN2O2 — CID 66285958

IUPAC5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2/c1-3-4(2)6-10-7(12)5(9)8(13)11-6/h4H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyWHDAYYYPOGYGJI-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.75
Rot. Bonds2

About 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66285958) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66285958
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2/c1-3-4(2)6-10-7(12)5(9)8(13)11-6/h4H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyWHDAYYYPOGYGJI-UHFFFAOYSA-N
XLogP1.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one (CID 66285958) is 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one is CCC(C)c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is WHDAYYYPOGYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-4(2)6-10-7(12)5(9)8(13)11-6/h4H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 247.09 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66285958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).