5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one

C9H12Br2N2O — CID 66308063

IUPAC5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one
SMILESCCC(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-2-7(3-10)5-13-6-12-4-8(11)9(13)14/h4,6-7H,2-3,5H2,1H3
InChIKeyUPRSOQNVKOFGNH-UHFFFAOYSA-N
MW324.02 g/mol
LogP2.43
Rot. Bonds4

About 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one

5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one (PubChem CID 66308063) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one
PubChem CID66308063
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one
SMILESCCC(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-2-7(3-10)5-13-6-12-4-8(11)9(13)14/h4,6-7H,2-3,5H2,1H3
InChIKeyUPRSOQNVKOFGNH-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(bromomethyl)butyl]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

Related Compounds

5-Bromo-3-(3-fluorobutyl)pyrimidin-4-one
CID 130834379
5-Bromo-3-propylpyrimidin-4-one
CID 66307883
5-Bromo-3-(cyclopropylmethyl)pyrimidin-4-one
CID 66308511
5-Bromo-3-(2-methylpropyl)pyrimidin-4-one
CID 66310188
5-Bromo-3-(cyclobutylmethyl)pyrimidin-4-one
CID 66310421
5-Bromo-3-(1-methylcyclobutyl)pyrimidin-4-one
CID 166981742
5-Bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
CID 166981747
5-Bromo-3-(1-cyclopropylethyl)pyrimidin-4-one
CID 166981875
5-bromo-3-[(2R)-butan-2-yl]pyrimidin-4-one
CID 166981876
5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
CID 170654504
3-[2-(Bromomethyl)butyl]pyrimidin-4-one
CID 64995494
3-(3-Bromo-2-methylpropyl)pyrimidin-4-one
CID 64995812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one (CID 66308063) is 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one is CCC(CBr)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one?
The InChIKey is UPRSOQNVKOFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c1-2-7(3-10)5-13-6-12-4-8(11)9(13)14/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one?
5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one has a molecular weight of 324.02 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one is sourced from PubChem (CID 66308063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).