5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C11H5Br2F3N2O — CID 66315746

IUPAC5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1Br
InChIInChI=1S/C11H5Br2F3N2O/c12-5-1-2-6(7(3-5)11(14,15)16)9-17-4-8(13)10(19)18-9/h1-4H,(H,17,18,19)
InChIKeyBBULVSTVKFSJSS-UHFFFAOYSA-N
MW397.98 g/mol
LogP3.98
Rot. Bonds1

About 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 66315746) has the molecular formula C11H5Br2F3N2O and a molecular weight of 397.98 g/mol. Its IUPAC name is 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID66315746
Molecular FormulaC11H5Br2F3N2O
Molecular Weight397.98 g/mol
Exact Mass395.87
IUPAC Name5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1Br
InChIInChI=1S/C11H5Br2F3N2O/c12-5-1-2-6(7(3-5)11(14,15)16)9-17-4-8(13)10(19)18-9/h1-4H,(H,17,18,19)
InChIKeyBBULVSTVKFSJSS-UHFFFAOYSA-N
XLogP3.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 66315746) is 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is BBULVSTVKFSJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2F3N2O/c12-5-1-2-6(7(3-5)11(14,15)16)9-17-4-8(13)10(19)18-9/h1-4H,(H,17,18,19).
What are the key properties of 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 397.98 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66315746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).