4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one

C13H13BrN2O — CID 136704224

IUPAC4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one
SMILESCCC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C13H13BrN2O/c1-2-10(14)11-8-12(17)16-13(15-11)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,15,16,17)
InChIKeyOZFFBMKZZJHZOS-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.28
Rot. Bonds3

About 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one

4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136704224) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID136704224
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one
SMILESCCC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C13H13BrN2O/c1-2-10(14)11-8-12(17)16-13(15-11)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,15,16,17)
InChIKeyOZFFBMKZZJHZOS-UHFFFAOYSA-N
XLogP3.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-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 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one (CID 136704224) is 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one is CCC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1.
What is the InChIKey of 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is OZFFBMKZZJHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-2-10(14)11-8-12(17)16-13(15-11)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,15,16,17).
What are the key properties of 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one?
4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 293.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136704224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).