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

C11H5BrF3IN2O — CID 66315756

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1I
InChIInChI=1S/C11H5BrF3IN2O/c12-5-1-2-6(7(3-5)11(13,14)15)9-17-4-8(16)10(19)18-9/h1-4H,(H,17,18,19)
InChIKeyMOGSVKGCFLTXCQ-UHFFFAOYSA-N
MW444.98 g/mol
LogP3.82
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 66315756) has the molecular formula C11H5BrF3IN2O and a molecular weight of 444.98 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID66315756
Molecular FormulaC11H5BrF3IN2O
Molecular Weight444.98 g/mol
Exact Mass443.86
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1I
InChIInChI=1S/C11H5BrF3IN2O/c12-5-1-2-6(7(3-5)11(13,14)15)9-17-4-8(16)10(19)18-9/h1-4H,(H,17,18,19)
InChIKeyMOGSVKGCFLTXCQ-UHFFFAOYSA-N
XLogP3.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one (CID 66315756) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)ncc1I.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MOGSVKGCFLTXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3IN2O/c12-5-1-2-6(7(3-5)11(13,14)15)9-17-4-8(16)10(19)18-9/h1-4H,(H,17,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 444.98 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66315756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).