5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one

C5H2BrClF2N2O — CID 135988472

IUPAC5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)Cl)c1Br
InChIInChI=1S/C5H2BrClF2N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
InChIKeyLVZATOFEZCBGMV-UHFFFAOYSA-N
MW259.44 g/mol
LogP1.82
Rot. Bonds1

About 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one

5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one (PubChem CID 135988472) has the molecular formula C5H2BrClF2N2O and a molecular weight of 259.44 g/mol. Its IUPAC name is 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one
PubChem CID135988472
Molecular FormulaC5H2BrClF2N2O
Molecular Weight259.44 g/mol
Exact Mass257.90
IUPAC Name5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)Cl)c1Br
InChIInChI=1S/C5H2BrClF2N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
InChIKeyLVZATOFEZCBGMV-UHFFFAOYSA-N
XLogP1.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one (CID 135988472) is 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)Cl)c1Br.
What is the InChIKey of 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one?
The InChIKey is LVZATOFEZCBGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrClF2N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12).
What are the key properties of 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one?
5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one has a molecular weight of 259.44 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[chloro(difluoro)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135988472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).