5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one

C9H12BrClN2O — CID 66309385

IUPAC5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(C)CCl)c(=O)c1Br
InChIInChI=1S/C9H12BrClN2O/c1-6(3-11)4-13-5-12-7(2)8(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyMTCHPLOHKKCTOH-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one

5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one (PubChem CID 66309385) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one
PubChem CID66309385
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(C)CCl)c(=O)c1Br
InChIInChI=1S/C9H12BrClN2O/c1-6(3-11)4-13-5-12-7(2)8(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyMTCHPLOHKKCTOH-UHFFFAOYSA-N
XLogP2.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.19
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-chloro-2-methylpropyl)-6-methylpyrimidin-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-chloro-2-methylpropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one (CID 66309385) is 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one is Cc1ncn(CC(C)CCl)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one?
The InChIKey is MTCHPLOHKKCTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-6(3-11)4-13-5-12-7(2)8(10)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one?
5-bromo-3-(3-chloro-2-methylpropyl)-6-methylpyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 2.19, 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-chloro-2-methylpropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).