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

C32H23Br3F6N6O4 — CID 158981406

IUPAC[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine
SMILESBrBr.CCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncccn2c1C(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O2.C16H12F3N3O2.Br2/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;1-2-11-13(22-7-3-6-20-15(22)21-11)14(24)9-4-5-12(23)10(8-9)16(17,18)19;1-2/h3-7,25H,2H2,1H3;3-8,23H,2H2,1H3;
InChIKeyJPAYCMYWXWTXBU-UHFFFAOYSA-N
MW909.27 g/mol
LogP8.95
Rot. Bonds6

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

[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine (PubChem CID 158981406) has the molecular formula C32H23Br3F6N6O4 and a molecular weight of 909.27 g/mol. Its IUPAC name is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine.

Molecular Properties

Compound Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine
PubChem CID158981406
Molecular FormulaC32H23Br3F6N6O4
Molecular Weight909.27 g/mol
Exact Mass905.92
IUPAC Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine
SMILESBrBr.CCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncccn2c1C(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O2.C16H12F3N3O2.Br2/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;1-2-11-13(22-7-3-6-20-15(22)21-11)14(24)9-4-5-12(23)10(8-9)16(17,18)19;1-2/h3-7,25H,2H2,1H3;3-8,23H,2H2,1H3;
InChIKeyJPAYCMYWXWTXBU-UHFFFAOYSA-N
XLogP8.95
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.27
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine?
The IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine (CID 158981406) is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine.
What is the SMILES notation for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine?
The canonical SMILES for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine is BrBr.CCc1nc2ncccn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncccn2c1C(=O)c1ccc(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;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine?
The InChIKey is JPAYCMYWXWTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2.C16H12F3N3O2.Br2/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;1-2-11-13(22-7-3-6-20-15(22)21-11)14(24)9-4-5-12(23)10(8-9)16(17,18)19;1-2/h3-7,25H,2H2,1H3;3-8,23H,2H2,1H3;.
What are the key properties of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine?
[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethylimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine has a molecular weight of 909.27 g/mol, XLogP of 8.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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;(2-ethylimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;molecular bromine is sourced from PubChem (CID 158981406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).