3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one

C13H19BrN2O2 — CID 65006782

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCOCC2)c(C)n1
InChIInChI=1S/C13H19BrN2O2/c1-10-7-12(17)16(11(2)15-10)9-13(8-14)3-5-18-6-4-13/h7H,3-6,8-9H2,1-2H3
InChIKeyUQWMKYPGIZCNDC-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.05
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one

3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 65006782) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID65006782
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCOCC2)c(C)n1
InChIInChI=1S/C13H19BrN2O2/c1-10-7-12(17)16(11(2)15-10)9-13(8-14)3-5-18-6-4-13/h7H,3-6,8-9H2,1-2H3
InChIKeyUQWMKYPGIZCNDC-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-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 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one (CID 65006782) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC2(CBr)CCOCC2)c(C)n1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is UQWMKYPGIZCNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-7-12(17)16(11(2)15-10)9-13(8-14)3-5-18-6-4-13/h7H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 315.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 65006782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).