[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate

C80H68BrF19N12O13 — CID 160990849

IUPAC[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate
SMILESCCC(=O)CC(=O)c1ccc(OC)c(C(F)(F)F)c1.CCC(=O)OC.CCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(OC)c(C(F)(F)F)c1.COc1ccc(C(C)=O)cc1C(F)(F)F.Nc1ncc(F)cn1
InChIInChI=1S/C17H13F4N3O2.C16H10BrF4N3O2.C16H11F4N3O2.C13H13F3O3.C10H9F3O2.C4H4FN3.C4H8O2/c1-3-12-14(24-8-10(18)7-22-16(24)23-12)15(25)9-4-5-13(26-2)11(6-9)17(19,20)21;1-2-11-12(24-6-8(18)5-22-15(24)23-11)13(25)7-3-9(16(19,20)21)14(26)10(17)4-7;1-2-11-13(23-7-9(17)6-21-15(23)22-11)14(25)8-3-4-12(24)10(5-8)16(18,19)20;1-3-9(17)7-11(18)8-4-5-12(19-2)10(6-8)13(14,15)16;1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13;5-3-1-7-4(6)8-2-3;1-3-4(5)6-2/h4-8H,3H2,1-2H3;3-6,26H,2H2,1H3;3-7,24H,2H2,1H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;1-2H,(H2,6,7,8);3H2,1-2H3
InChIKeyTUPGKXSFFRRYGY-UHFFFAOYSA-N
MW1846.36 g/mol
LogP18.17
Rot. Bonds18

About [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate

[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate (PubChem CID 160990849) has the molecular formula C80H68BrF19N12O13 and a molecular weight of 1846.36 g/mol. Its IUPAC name is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate.

Molecular Properties

Compound Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate
PubChem CID160990849
Molecular FormulaC80H68BrF19N12O13
Molecular Weight1846.36 g/mol
Exact Mass1844.39
IUPAC Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate
SMILESCCC(=O)CC(=O)c1ccc(OC)c(C(F)(F)F)c1.CCC(=O)OC.CCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(OC)c(C(F)(F)F)c1.COc1ccc(C(C)=O)cc1C(F)(F)F.Nc1ncc(F)cn1
InChIInChI=1S/C17H13F4N3O2.C16H10BrF4N3O2.C16H11F4N3O2.C13H13F3O3.C10H9F3O2.C4H4FN3.C4H8O2/c1-3-12-14(24-8-10(18)7-22-16(24)23-12)15(25)9-4-5-13(26-2)11(6-9)17(19,20)21;1-2-11-12(24-6-8(18)5-22-15(24)23-11)13(25)7-3-9(16(19,20)21)14(26)10(17)4-7;1-2-11-13(23-7-9(17)6-21-15(23)22-11)14(25)8-3-4-12(24)10(5-8)16(18,19)20;1-3-9(17)7-11(18)8-4-5-12(19-2)10(6-8)13(14,15)16;1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13;5-3-1-7-4(6)8-2-3;1-3-4(5)6-2/h4-8H,3H2,1-2H3;3-6,26H,2H2,1H3;3-7,24H,2H2,1H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;1-2H,(H2,6,7,8);3H2,1-2H3
InChIKeyTUPGKXSFFRRYGY-UHFFFAOYSA-N
XLogP18.17
TPSA339.24 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.36
LogP ≤ 518.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate?
The IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate (CID 160990849) is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate.
What is the SMILES notation for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate?
The canonical SMILES for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate is CCC(=O)CC(=O)c1ccc(OC)c(C(F)(F)F)c1.CCC(=O)OC.CCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(O)c(C(F)(F)F)c1.CCc1nc2ncc(F)cn2c1C(=O)c1ccc(OC)c(C(F)(F)F)c1.COc1ccc(C(C)=O)cc1C(F)(F)F.Nc1ncc(F)cn1.
What is the InChIKey of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate?
The InChIKey is TUPGKXSFFRRYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2.C16H10BrF4N3O2.C16H11F4N3O2.C13H13F3O3.C10H9F3O2.C4H4FN3.C4H8O2/c1-3-12-14(24-8-10(18)7-22-16(24)23-12)15(25)9-4-5-13(26-2)11(6-9)17(19,20)21;1-2-11-12(24-6-8(18)5-22-15(24)23-11)13(25)7-3-9(16(19,20)21)14(26)10(17)4-7;1-2-11-13(23-7-9(17)6-21-15(23)22-11)14(25)8-3-4-12(24)10(5-8)16(18,19)20;1-3-9(17)7-11(18)8-4-5-12(19-2)10(6-8)13(14,15)16;1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13;5-3-1-7-4(6)8-2-3;1-3-4(5)6-2/h4-8H,3H2,1-2H3;3-6,26H,2H2,1H3;3-7,24H,2H2,1H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;1-2H,(H2,6,7,8);3H2,1-2H3.
What are the key properties of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate?
[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate has a molecular weight of 1846.36 g/mol, XLogP of 18.17, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone;(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;5-fluoropyrimidin-2-amine;1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-3-(trifluoromethyl)phenyl]pentane-1,3-dione;methyl propanoate is sourced from PubChem (CID 160990849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).