5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one

C8H10BrN3O2 — CID 136979756

IUPAC5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC(CO)C2)c1Br
InChIInChI=1S/C8H10BrN3O2/c9-6-7(10-4-11-8(6)14)12-1-5(2-12)3-13/h4-5,13H,1-3H2,(H,10,11,14)
InChIKeyAUPFAHQIJRIOSD-UHFFFAOYSA-N
MW260.09 g/mol
LogP-0.04
Rot. Bonds2

About 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one

5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136979756) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136979756
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC(CO)C2)c1Br
InChIInChI=1S/C8H10BrN3O2/c9-6-7(10-4-11-8(6)14)12-1-5(2-12)3-13/h4-5,13H,1-3H2,(H,10,11,14)
InChIKeyAUPFAHQIJRIOSD-UHFFFAOYSA-N
XLogP-0.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-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 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one (CID 136979756) is 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CC(CO)C2)c1Br.
What is the InChIKey of 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is AUPFAHQIJRIOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c9-6-7(10-4-11-8(6)14)12-1-5(2-12)3-13/h4-5,13H,1-3H2,(H,10,11,14).
What are the key properties of 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 260.09 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).