5-bromo-3-(2-oxopropyl)pyrimidin-4-one

C7H7BrN2O2 — CID 66310194

IUPAC5-bromo-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O2/c1-5(11)3-10-4-9-2-6(8)7(10)12/h2,4H,3H2,1H3
InChIKeyAPVFXHLNGXJDIE-UHFFFAOYSA-N
MW231.05 g/mol
LogP0.59
Rot. Bonds2

About 5-bromo-3-(2-oxopropyl)pyrimidin-4-one

5-bromo-3-(2-oxopropyl)pyrimidin-4-one (PubChem CID 66310194) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 5-bromo-3-(2-oxopropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-oxopropyl)pyrimidin-4-one
PubChem CID66310194
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name5-bromo-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O2/c1-5(11)3-10-4-9-2-6(8)7(10)12/h2,4H,3H2,1H3
InChIKeyAPVFXHLNGXJDIE-UHFFFAOYSA-N
XLogP0.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-oxopropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-oxopropyl)pyrimidin-4-one (CID 66310194) is 5-bromo-3-(2-oxopropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-oxopropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-oxopropyl)pyrimidin-4-one is CC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-oxopropyl)pyrimidin-4-one?
The InChIKey is APVFXHLNGXJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-5(11)3-10-4-9-2-6(8)7(10)12/h2,4H,3H2,1H3.
What are the key properties of 5-bromo-3-(2-oxopropyl)pyrimidin-4-one?
5-bromo-3-(2-oxopropyl)pyrimidin-4-one has a molecular weight of 231.05 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-oxopropyl)pyrimidin-4-one is sourced from PubChem (CID 66310194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).