3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile

C17H10BrF3N4O2 — CID 139329674

IUPAC3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile
SMILESCCc1nc2ncc(C(F)(F)F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1
InChIInChI=1S/C17H10BrF3N4O2/c1-2-12-13(15(27)8-3-9(5-22)14(26)11(18)4-8)25-7-10(17(19,20)21)6-23-16(25)24-12/h3-4,6-7,26H,2H2,1H3
InChIKeyCXTZMNYIARMSEG-UHFFFAOYSA-N
MW439.19 g/mol
LogP3.88
Rot. Bonds3

About 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile

3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile (PubChem CID 139329674) has the molecular formula C17H10BrF3N4O2 and a molecular weight of 439.19 g/mol. Its IUPAC name is 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile
PubChem CID139329674
Molecular FormulaC17H10BrF3N4O2
Molecular Weight439.19 g/mol
Exact Mass437.99
IUPAC Name3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile
SMILESCCc1nc2ncc(C(F)(F)F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1
InChIInChI=1S/C17H10BrF3N4O2/c1-2-12-13(15(27)8-3-9(5-22)14(26)11(18)4-8)25-7-10(17(19,20)21)6-23-16(25)24-12/h3-4,6-7,26H,2H2,1H3
InChIKeyCXTZMNYIARMSEG-UHFFFAOYSA-N
XLogP3.88
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Lingdolinurad
CID 126687506
Xininurad
CID 139329673
5-(2-Ethylimidazo[1,2-a]pyridine-3-carbonyl)-3-fluoro-2-hydroxybenzonitrile
CID 126687479
(3,5-Dibromo-4-hydroxyphenyl)-[2-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 126687480
(3-Bromo-5-fluoro-4-hydroxyphenyl)-(2-ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)methanone
CID 126687501
(2-Ethylimidazo[1,2-a]pyridin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone
CID 126687541
[3-Bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyridin-3-yl)methanone
CID 126687543
(3,5-Dibromo-4-hydroxyphenyl)-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 139329672
[3-Bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone
CID 139329677
(3,5-Dibromo-4-hydroxyphenyl)-[2-ethyl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-3-yl]methanone
CID 139329682
5-(2-Ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzene-1,3-dicarbonitrile;2,2,2-trifluoroacetic acid
CID 139329683
5-(2-Ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzene-1,3-dicarbonitrile
CID 139329684

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile (CID 139329674) is 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile is CCc1nc2ncc(C(F)(F)F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1.
What is the InChIKey of 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile?
The InChIKey is CXTZMNYIARMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4O2/c1-2-12-13(15(27)8-3-9(5-22)14(26)11(18)4-8)25-7-10(17(19,20)21)6-23-16(25)24-12/h3-4,6-7,26H,2H2,1H3.
What are the key properties of 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile?
3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile has a molecular weight of 439.19 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 139329674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).