[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone

C17H10BrF6N3O2 — CID 142623557

IUPAC[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C(F)(F)F)c2)nc2ncc(C(F)(F)F)cn12
InChIInChI=1S/C17H10BrF6N3O2/c1-2-11-12(26-15-25-5-8(6-27(11)15)16(19,20)21)13(28)7-3-9(17(22,23)24)14(29)10(18)4-7/h3-6,29H,2H2,1H3
InChIKeyRRQBERVXXUSXMR-UHFFFAOYSA-N
MW482.18 g/mol
LogP5.03
Rot. Bonds3

About [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone

[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone (PubChem CID 142623557) has the molecular formula C17H10BrF6N3O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone
PubChem CID142623557
Molecular FormulaC17H10BrF6N3O2
Molecular Weight482.18 g/mol
Exact Mass480.99
IUPAC Name[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C(F)(F)F)c2)nc2ncc(C(F)(F)F)cn12
InChIInChI=1S/C17H10BrF6N3O2/c1-2-11-12(26-15-25-5-8(6-27(11)15)16(19,20)21)13(28)7-3-9(17(22,23)24)14(29)10(18)4-7/h3-6,29H,2H2,1H3
InChIKeyRRQBERVXXUSXMR-UHFFFAOYSA-N
XLogP5.03
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone?
The IUPAC name of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone (CID 142623557) is [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone is CCc1c(C(=O)c2cc(Br)c(O)c(C(F)(F)F)c2)nc2ncc(C(F)(F)F)cn12.
What is the InChIKey of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone?
The InChIKey is RRQBERVXXUSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF6N3O2/c1-2-11-12(26-15-25-5-8(6-27(11)15)16(19,20)21)13(28)7-3-9(17(22,23)24)14(29)10(18)4-7/h3-6,29H,2H2,1H3.
What are the key properties of [3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone?
[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone has a molecular weight of 482.18 g/mol, XLogP of 5.03, 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]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 142623557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).