3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one

C13H21BrN2O — CID 65006177

IUPAC3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
SMILESCCCC(CBr)(CCC)Cn1cnccc1=O
InChIInChI=1S/C13H21BrN2O/c1-3-6-13(9-14,7-4-2)10-16-11-15-8-5-12(16)17/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyBNXGLKKLLUHSKY-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.22
Rot. Bonds7

About 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one

3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one (PubChem CID 65006177) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
PubChem CID65006177
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
SMILESCCCC(CBr)(CCC)Cn1cnccc1=O
InChIInChI=1S/C13H21BrN2O/c1-3-6-13(9-14,7-4-2)10-16-11-15-8-5-12(16)17/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyBNXGLKKLLUHSKY-UHFFFAOYSA-N
XLogP3.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(bromomethyl)-2-propylpentyl]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

3-(5-Bromopentyl)pyrimidin-4-one
CID 64203538
3-[2-(Bromomethyl)butyl]pyrimidin-4-one
CID 64995494
3-(3-Bromo-2,2-dimethylpropyl)pyrimidin-4-one
CID 64995495
3-[2-(Bromomethyl)-2-ethylbutyl]pyrimidin-4-one
CID 64998459
3-[[1-(Bromomethyl)cyclopentyl]methyl]-6-methylpyrimidin-4-one
CID 65001638
3-[[1-(Bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
CID 65001745
3-[[1-(Bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one
CID 65001831
3-[[1-(Bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
CID 65002541
3-[2-(Bromomethyl)-2-propylpentyl]-6-methylpyrimidin-4-one
CID 65006371
3-[[1-(Bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
CID 65008044
3-[[1-(Bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
CID 65010199
3-[2-(Bromomethyl)pentyl]pyrimidin-4-one
CID 65010972

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one (CID 65006177) is 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one is CCCC(CBr)(CCC)Cn1cnccc1=O.
What is the InChIKey of 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The InChIKey is BNXGLKKLLUHSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-6-13(9-14,7-4-2)10-16-11-15-8-5-12(16)17/h5,8,11H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one has a molecular weight of 301.23 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one is sourced from PubChem (CID 65006177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).