2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine

C9H6BrF3N4OS — CID 174453982

IUPAC2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine
SMILESCS(=O)c1ccnc(-n2cc(Br)nc2C(F)(F)F)n1
InChIInChI=1S/C9H6BrF3N4OS/c1-19(18)6-2-3-14-8(16-6)17-4-5(10)15-7(17)9(11,12)13/h2-4H,1H3
InChIKeyPBQVLSDMMITUQM-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.18
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine

2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine (PubChem CID 174453982) has the molecular formula C9H6BrF3N4OS and a molecular weight of 355.14 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine
PubChem CID174453982
Molecular FormulaC9H6BrF3N4OS
Molecular Weight355.14 g/mol
Exact Mass353.94
IUPAC Name2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine
SMILESCS(=O)c1ccnc(-n2cc(Br)nc2C(F)(F)F)n1
InChIInChI=1S/C9H6BrF3N4OS/c1-19(18)6-2-3-14-8(16-6)17-4-5(10)15-7(17)9(11,12)13/h2-4H,1H3
InChIKeyPBQVLSDMMITUQM-UHFFFAOYSA-N
XLogP2.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine (CID 174453982) is 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine is CS(=O)c1ccnc(-n2cc(Br)nc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine?
The InChIKey is PBQVLSDMMITUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4OS/c1-19(18)6-2-3-14-8(16-6)17-4-5(10)15-7(17)9(11,12)13/h2-4H,1H3.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine?
2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine has a molecular weight of 355.14 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)imidazol-1-yl]-4-methylsulfinylpyrimidine is sourced from PubChem (CID 174453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).