5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

C8H11BrN2O2 — CID 66285351

IUPAC5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)7-10-5(12)4(9)6(13)11-7/h1-3H3,(H2,10,11,12,13)
InChIKeySPDVAAUUPLXJJE-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.54
Rot. Bonds

About 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66285351) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66285351
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)7-10-5(12)4(9)6(13)11-7/h1-3H3,(H2,10,11,12,13)
InChIKeySPDVAAUUPLXJJE-UHFFFAOYSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (CID 66285351) is 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SPDVAAUUPLXJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-8(2,3)7-10-5(12)4(9)6(13)11-7/h1-3H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 247.09 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).