5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one

C7H8BrClN2O — CID 114583536

IUPAC5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C7H8BrClN2O/c1-4(2)11-3-10-6(9)5(8)7(11)12/h3-4H,1-2H3
InChIKeyVFSDXXPHZGVTFM-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.24
Rot. Bonds1

About 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one

5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one (PubChem CID 114583536) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
PubChem CID114583536
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC Name5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C7H8BrClN2O/c1-4(2)11-3-10-6(9)5(8)7(11)12/h3-4H,1-2H3
InChIKeyVFSDXXPHZGVTFM-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one (CID 114583536) is 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one is CC(C)n1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one?
The InChIKey is VFSDXXPHZGVTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c1-4(2)11-3-10-6(9)5(8)7(11)12/h3-4H,1-2H3.
What are the key properties of 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one has a molecular weight of 251.51 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).