5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one

C7H6BrClN2O — CID 66309776

IUPAC5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one
SMILESC=C(Cl)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H6BrClN2O/c1-5(9)3-11-4-10-2-6(8)7(11)12/h2,4H,1,3H2
InChIKeyHYMQSPJRCGIWOD-UHFFFAOYSA-N
MW249.49 g/mol
LogP1.76
Rot. Bonds2

About 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one

5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one (PubChem CID 66309776) has the molecular formula C7H6BrClN2O and a molecular weight of 249.49 g/mol. Its IUPAC name is 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one
PubChem CID66309776
Molecular FormulaC7H6BrClN2O
Molecular Weight249.49 g/mol
Exact Mass247.94
IUPAC Name5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one
SMILESC=C(Cl)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H6BrClN2O/c1-5(9)3-11-4-10-2-6(8)7(11)12/h2,4H,1,3H2
InChIKeyHYMQSPJRCGIWOD-UHFFFAOYSA-N
XLogP1.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one (CID 66309776) is 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one is C=C(Cl)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one?
The InChIKey is HYMQSPJRCGIWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN2O/c1-5(9)3-11-4-10-2-6(8)7(11)12/h2,4H,1,3H2.
What are the key properties of 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one?
5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one has a molecular weight of 249.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-chloroprop-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 66309776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).