5-bromo-3-(3-chloropropyl)pyrimidin-4-one

C7H8BrClN2O — CID 66309334

IUPAC5-bromo-3-(3-chloropropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCl
InChIInChI=1S/C7H8BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h4-5H,1-3H2
InChIKeyLENOPHFUQNAJGW-UHFFFAOYSA-N
MW251.51 g/mol
LogP1.63
Rot. Bonds3

About 5-bromo-3-(3-chloropropyl)pyrimidin-4-one

5-bromo-3-(3-chloropropyl)pyrimidin-4-one (PubChem CID 66309334) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is 5-bromo-3-(3-chloropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-chloropropyl)pyrimidin-4-one
PubChem CID66309334
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC Name5-bromo-3-(3-chloropropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCl
InChIInChI=1S/C7H8BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h4-5H,1-3H2
InChIKeyLENOPHFUQNAJGW-UHFFFAOYSA-N
XLogP1.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-3-(3-chloropropyl)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-(3-chloropropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-chloropropyl)pyrimidin-4-one (CID 66309334) is 5-bromo-3-(3-chloropropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-chloropropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-chloropropyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCCl.
What is the InChIKey of 5-bromo-3-(3-chloropropyl)pyrimidin-4-one?
The InChIKey is LENOPHFUQNAJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h4-5H,1-3H2.
What are the key properties of 5-bromo-3-(3-chloropropyl)pyrimidin-4-one?
5-bromo-3-(3-chloropropyl)pyrimidin-4-one has a molecular weight of 251.51 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-chloropropyl)pyrimidin-4-one is sourced from PubChem (CID 66309334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).