1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one

C12H17BrN2O — CID 65002235

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-9-12(5-2-1-3-6-12)10-15-8-4-7-14-11(15)16/h4,7-8H,1-3,5-6,9-10H2
InChIKeyHDKLBBISQSKOHX-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.59
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one (PubChem CID 65002235) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one
PubChem CID65002235
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-9-12(5-2-1-3-6-12)10-15-8-4-7-14-11(15)16/h4,7-8H,1-3,5-6,9-10H2
InChIKeyHDKLBBISQSKOHX-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-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-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one (CID 65002235) is 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one is O=c1ncccn1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one?
The InChIKey is HDKLBBISQSKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-9-12(5-2-1-3-6-12)10-15-8-4-7-14-11(15)16/h4,7-8H,1-3,5-6,9-10H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one has a molecular weight of 285.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 65002235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).