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

C7H9BrN2O2 — CID 21397806

IUPAC5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C7H9BrN2O2/c1-3(2)5-9-6(11)4(8)7(12)10-5/h3H,1-2H3,(H2,9,10,11,12)
InChIKeySDFCEJDBWRBDOC-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.36
Rot. Bonds1

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

5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 21397806) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID21397806
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C7H9BrN2O2/c1-3(2)5-9-6(11)4(8)7(12)10-5/h3H,1-2H3,(H2,9,10,11,12)
InChIKeySDFCEJDBWRBDOC-UHFFFAOYSA-N
XLogP1.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one (CID 21397806) is 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SDFCEJDBWRBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-3(2)5-9-6(11)4(8)7(12)10-5/h3H,1-2H3,(H2,9,10,11,12).
What are the key properties of 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 233.06 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 21397806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).