3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile

C13H4BrF6N3O2 — CID 19779375

IUPAC3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(Br)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H4BrF6N3O2/c14-8-2-7(25-13(18,19)20)1-6(4-21)11(8)23-5-22-9(3-10(23)24)12(15,16)17/h1-3,5H
InChIKeyROZSNCZBWSWUNY-UHFFFAOYSA-N
MW428.09 g/mol
LogP3.78
Rot. Bonds2

About 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile

3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile (PubChem CID 19779375) has the molecular formula C13H4BrF6N3O2 and a molecular weight of 428.09 g/mol. Its IUPAC name is 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
PubChem CID19779375
Molecular FormulaC13H4BrF6N3O2
Molecular Weight428.09 g/mol
Exact Mass426.94
IUPAC Name3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(Br)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H4BrF6N3O2/c14-8-2-7(25-13(18,19)20)1-6(4-21)11(8)23-5-22-9(3-10(23)24)12(15,16)17/h1-3,5H
InChIKeyROZSNCZBWSWUNY-UHFFFAOYSA-N
XLogP3.78
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.09
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 19819655
3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 150532651
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 151133438
1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 103596167
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
CID 134647364
1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709677
3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 170740643

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile (CID 19779375) is 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(OC(F)(F)F)cc(Br)c1-n1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile?
The InChIKey is ROZSNCZBWSWUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF6N3O2/c14-8-2-7(25-13(18,19)20)1-6(4-21)11(8)23-5-22-9(3-10(23)24)12(15,16)17/h1-3,5H.
What are the key properties of 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile?
3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile has a molecular weight of 428.09 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 19779375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).