5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one

C7H8Br2N2O2 — CID 22020972

IUPAC5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1OCC(Br)CBr
InChIInChI=1S/C7H8Br2N2O2/c8-1-5(9)3-13-6-2-10-4-11-7(6)12/h2,4-5H,1,3H2,(H,10,11,12)
InChIKeyOPZAUAPWPSFEOU-UHFFFAOYSA-N
MW311.96 g/mol
LogP1.31
Rot. Bonds4

About 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one

5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one (PubChem CID 22020972) has the molecular formula C7H8Br2N2O2 and a molecular weight of 311.96 g/mol. Its IUPAC name is 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one
PubChem CID22020972
Molecular FormulaC7H8Br2N2O2
Molecular Weight311.96 g/mol
Exact Mass309.90
IUPAC Name5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1OCC(Br)CBr
InChIInChI=1S/C7H8Br2N2O2/c8-1-5(9)3-13-6-2-10-4-11-7(6)12/h2,4-5H,1,3H2,(H,10,11,12)
InChIKeyOPZAUAPWPSFEOU-UHFFFAOYSA-N
XLogP1.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one (CID 22020972) is 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one is O=c1[nH]cncc1OCC(Br)CBr.
What is the InChIKey of 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one?
The InChIKey is OPZAUAPWPSFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2N2O2/c8-1-5(9)3-13-6-2-10-4-11-7(6)12/h2,4-5H,1,3H2,(H,10,11,12).
What are the key properties of 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one?
5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one has a molecular weight of 311.96 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dibromopropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 22020972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).