2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine

C15H8BrF5N4 — CID 57468731

IUPAC2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-n2cnc(Br)c2)n1
InChIInChI=1S/C15H8BrF5N4/c16-12-6-25(7-22-12)14-23-10(5-11(24-14)13(17)18)8-1-3-9(4-2-8)15(19,20)21/h1-7,13H
InChIKeyKPACUZPWPGXHKE-UHFFFAOYSA-N
MW419.15 g/mol
LogP5.05
Rot. Bonds3

About 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine

2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 57468731) has the molecular formula C15H8BrF5N4 and a molecular weight of 419.15 g/mol. Its IUPAC name is 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID57468731
Molecular FormulaC15H8BrF5N4
Molecular Weight419.15 g/mol
Exact Mass417.99
IUPAC Name2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-n2cnc(Br)c2)n1
InChIInChI=1S/C15H8BrF5N4/c16-12-6-25(7-22-12)14-23-10(5-11(24-14)13(17)18)8-1-3-9(4-2-8)15(19,20)21/h1-7,13H
InChIKeyKPACUZPWPGXHKE-UHFFFAOYSA-N
XLogP5.05
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.15
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 57468731) is 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine is FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-n2cnc(Br)c2)n1.
What is the InChIKey of 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is KPACUZPWPGXHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF5N4/c16-12-6-25(7-22-12)14-23-10(5-11(24-14)13(17)18)8-1-3-9(4-2-8)15(19,20)21/h1-7,13H.
What are the key properties of 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 419.15 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoimidazol-1-yl)-4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 57468731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).