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

C7H9BrN2O — CID 166981741

IUPAC5-bromo-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O/c1-5(2)10-4-9-3-6(8)7(10)11/h3-5H,1-2H3
InChIKeyZZGRCTQPFVGRJN-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.59
Rot. Bonds1

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

5-bromo-3-propan-2-ylpyrimidin-4-one (PubChem CID 166981741) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 5-bromo-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-propan-2-ylpyrimidin-4-one
PubChem CID166981741
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name5-bromo-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O/c1-5(2)10-4-9-3-6(8)7(10)11/h3-5H,1-2H3
InChIKeyZZGRCTQPFVGRJN-UHFFFAOYSA-N
XLogP1.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-propan-2-ylpyrimidin-4-one (CID 166981741) is 5-bromo-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-propan-2-ylpyrimidin-4-one is CC(C)n1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-propan-2-ylpyrimidin-4-one?
The InChIKey is ZZGRCTQPFVGRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-5(2)10-4-9-3-6(8)7(10)11/h3-5H,1-2H3.
What are the key properties of 5-bromo-3-propan-2-ylpyrimidin-4-one?
5-bromo-3-propan-2-ylpyrimidin-4-one has a molecular weight of 217.07 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 166981741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).