3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one

C11H14BrIN2O2 — CID 66310760

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H14BrIN2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2
InChIKeyZKUWLJGRDBMZMU-UHFFFAOYSA-N
MW413.05 g/mol
LogP2.04
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one

3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one (PubChem CID 66310760) has the molecular formula C11H14BrIN2O2 and a molecular weight of 413.05 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one
PubChem CID66310760
Molecular FormulaC11H14BrIN2O2
Molecular Weight413.05 g/mol
Exact Mass411.93
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H14BrIN2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2
InChIKeyZKUWLJGRDBMZMU-UHFFFAOYSA-N
XLogP2.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-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]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one (CID 66310760) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is ZKUWLJGRDBMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrIN2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 413.05 g/mol, XLogP of 2.04, 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]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).