5-bromo-3-propylpyrimidin-4-one

C7H9BrN2O — CID 66307883

IUPAC5-bromo-3-propylpyrimidin-4-one
SMILESCCCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyJHOXXYZFNQYZGN-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.42
Rot. Bonds2

About 5-bromo-3-propylpyrimidin-4-one

5-bromo-3-propylpyrimidin-4-one (PubChem CID 66307883) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 5-bromo-3-propylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-propylpyrimidin-4-one
PubChem CID66307883
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name5-bromo-3-propylpyrimidin-4-one
SMILESCCCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyJHOXXYZFNQYZGN-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-propylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-propylpyrimidin-4-one (CID 66307883) is 5-bromo-3-propylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-propylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-propylpyrimidin-4-one is CCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-propylpyrimidin-4-one?
The InChIKey is JHOXXYZFNQYZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3.
What are the key properties of 5-bromo-3-propylpyrimidin-4-one?
5-bromo-3-propylpyrimidin-4-one has a molecular weight of 217.07 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-propylpyrimidin-4-one is sourced from PubChem (CID 66307883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).