4,5-dibromo-1H-pyrimidin-6-one

C4H2Br2N2O — CID 135741816

IUPAC4,5-dibromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Br)c1Br
InChIInChI=1S/C4H2Br2N2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9)
InChIKeyAXGPUULVXIRYBQ-UHFFFAOYSA-N
MW253.88 g/mol
LogP1.29
Rot. Bonds

About 4,5-dibromo-1H-pyrimidin-6-one

4,5-dibromo-1H-pyrimidin-6-one (PubChem CID 135741816) has the molecular formula C4H2Br2N2O and a molecular weight of 253.88 g/mol. Its IUPAC name is 4,5-dibromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dibromo-1H-pyrimidin-6-one
PubChem CID135741816
Molecular FormulaC4H2Br2N2O
Molecular Weight253.88 g/mol
Exact Mass251.85
IUPAC Name4,5-dibromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Br)c1Br
InChIInChI=1S/C4H2Br2N2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9)
InChIKeyAXGPUULVXIRYBQ-UHFFFAOYSA-N
XLogP1.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.88
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dibromo-1H-pyrimidin-6-one (CID 135741816) is 4,5-dibromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dibromo-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dibromo-1H-pyrimidin-6-one is O=c1[nH]cnc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1H-pyrimidin-6-one?
The InChIKey is AXGPUULVXIRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br2N2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9).
What are the key properties of 4,5-dibromo-1H-pyrimidin-6-one?
4,5-dibromo-1H-pyrimidin-6-one has a molecular weight of 253.88 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1H-pyrimidin-6-one is sourced from PubChem (CID 135741816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).