5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine

C11H7BrF2IN3O — CID 140963801

IUPAC5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine
SMILESFC(F)(CI)c1ccc(Oc2ncncc2Br)cn1
InChIInChI=1S/C11H7BrF2IN3O/c12-8-4-16-6-18-10(8)19-7-1-2-9(17-3-7)11(13,14)5-15/h1-4,6H,5H2
InChIKeyDGMJIMBWXZTSLV-UHFFFAOYSA-N
MW442.00 g/mol
LogP3.95
Rot. Bonds4

About 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine

5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine (PubChem CID 140963801) has the molecular formula C11H7BrF2IN3O and a molecular weight of 442.00 g/mol. Its IUPAC name is 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine
PubChem CID140963801
Molecular FormulaC11H7BrF2IN3O
Molecular Weight442.00 g/mol
Exact Mass440.88
IUPAC Name5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine
SMILESFC(F)(CI)c1ccc(Oc2ncncc2Br)cn1
InChIInChI=1S/C11H7BrF2IN3O/c12-8-4-16-6-18-10(8)19-7-1-2-9(17-3-7)11(13,14)5-15/h1-4,6H,5H2
InChIKeyDGMJIMBWXZTSLV-UHFFFAOYSA-N
XLogP3.95
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(4-iodophenoxy)pyrimidine
CID 66342526
5-bromo-4-(4-methoxyphenoxy)pyrimidine
CID 66317769
5-bromo-4-(3-bromo-4-fluorophenoxy)pyrimidine
CID 83235339
2-(1,1-difluoro-2-iodoethyl)-5-fluoropyridine
CID 135125549
6-(1,1-difluoro-2-iodoethyl)pyridine-3-carbaldehyde
CID 166693788
2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 66319114
2-(1,1-difluoro-2-iodoethyl)-5-(2,2,2-trifluoroethyl)pyridine
CID 167136090
5-(4,5-difluoro-2-methoxyphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidine
CID 135235968
5-(5-chloro-3-pyridinyl)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]pyrimidine
CID 135246796
2-(1,1-difluoro-2-methoxyethyl)-5-[[3-(2-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyridine
CID 135235764
5-(2,4-difluoro-5-methoxyphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidine
CID 135235718
5-bromo-4-[(5-chloro-3-pyridinyl)oxy]pyrimidine
CID 66319604

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine?
The IUPAC name of 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine (CID 140963801) is 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine.
What is the SMILES notation for 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine?
The canonical SMILES for 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine is FC(F)(CI)c1ccc(Oc2ncncc2Br)cn1.
What is the InChIKey of 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine?
The InChIKey is DGMJIMBWXZTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2IN3O/c12-8-4-16-6-18-10(8)19-7-1-2-9(17-3-7)11(13,14)5-15/h1-4,6H,5H2.
What are the key properties of 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine?
5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine has a molecular weight of 442.00 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[6-(1,1-difluoro-2-iodoethyl)-3-pyridinyl]oxy]pyrimidine is sourced from PubChem (CID 140963801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).