[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone

C16H11BrF3N3O2 — CID 139329677

IUPAC[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone
SMILESCCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O2/c1-2-11-12(23-5-3-4-21-15(23)22-11)13(24)8-6-9(16(18,19)20)14(25)10(17)7-8/h3-7,25H,2H2,1H3
InChIKeyDNCBBUHWDVUCBW-UHFFFAOYSA-N
MW414.18 g/mol
LogP4.01
Rot. Bonds3

About [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone

[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone (PubChem CID 139329677) has the molecular formula C16H11BrF3N3O2 and a molecular weight of 414.18 g/mol. Its IUPAC name is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone
PubChem CID139329677
Molecular FormulaC16H11BrF3N3O2
Molecular Weight414.18 g/mol
Exact Mass413.00
IUPAC Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone
SMILESCCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O2/c1-2-11-12(23-5-3-4-21-15(23)22-11)13(24)8-6-9(16(18,19)20)14(25)10(17)7-8/h3-7,25H,2H2,1H3
InChIKeyDNCBBUHWDVUCBW-UHFFFAOYSA-N
XLogP4.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lingdolinurad
CID 126687506
Xininurad
CID 139329673
(2-Ethylimidazo[1,2-a]pyridin-3-yl)-(4-hydroxyphenyl)methanone
CID 455752
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-Bromo-5-chloro-4-hydroxyphenyl)-(2-ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)methanone
CID 126687578
(2-Ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-(3-fluoro-4-hydroxyphenyl)methanone
CID 126687618
(2-Ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-(3-fluoro-4-hydroxy-5-iodophenyl)methanone
CID 126687619
(3,5-Dibromo-4-hydroxyphenyl)-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 139329672

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone?
The IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone (CID 139329677) is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone is CCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.
What is the InChIKey of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone?
The InChIKey is DNCBBUHWDVUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2/c1-2-11-12(23-5-3-4-21-15(23)22-11)13(24)8-6-9(16(18,19)20)14(25)10(17)7-8/h3-7,25H,2H2,1H3.
What are the key properties of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone?
[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone has a molecular weight of 414.18 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 139329677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).