1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one

C11H17BrN2O — CID 65010860

IUPAC1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one
SMILESCCCC(CBr)Cn1cc(C)cnc1=O
InChIInChI=1S/C11H17BrN2O/c1-3-4-10(5-12)8-14-7-9(2)6-13-11(14)15/h6-7,10H,3-5,8H2,1-2H3
InChIKeyDHWXXAJPIHFVSD-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one

1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one (PubChem CID 65010860) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one
PubChem CID65010860
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one
SMILESCCCC(CBr)Cn1cc(C)cnc1=O
InChIInChI=1S/C11H17BrN2O/c1-3-4-10(5-12)8-14-7-9(2)6-13-11(14)15/h6-7,10H,3-5,8H2,1-2H3
InChIKeyDHWXXAJPIHFVSD-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-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 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one (CID 65010860) is 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one is CCCC(CBr)Cn1cc(C)cnc1=O.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one?
The InChIKey is DHWXXAJPIHFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-4-10(5-12)8-14-7-9(2)6-13-11(14)15/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one?
1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one has a molecular weight of 273.17 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65010860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).