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

C17H10BrF3N4O2 — CID 139342527

IUPAC3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C(F)(F)F)cn12
InChIInChI=1S/C17H10BrF3N4O2/c1-2-12-13(15(27)8-3-9(5-22)14(26)11(18)4-8)24-16-23-6-10(7-25(12)16)17(19,20)21/h3-4,6-7,26H,2H2,1H3
InChIKeyNOYWUNMVOPVLGQ-UHFFFAOYSA-N
MW439.19 g/mol
LogP3.88
Rot. Bonds3

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

3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile (PubChem CID 139342527) has the molecular formula C17H10BrF3N4O2 and a molecular weight of 439.19 g/mol. Its IUPAC name is 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile
PubChem CID139342527
Molecular FormulaC17H10BrF3N4O2
Molecular Weight439.19 g/mol
Exact Mass437.99
IUPAC Name3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C(F)(F)F)cn12
InChIInChI=1S/C17H10BrF3N4O2/c1-2-12-13(15(27)8-3-9(5-22)14(26)11(18)4-8)24-16-23-6-10(7-25(12)16)17(19,20)21/h3-4,6-7,26H,2H2,1H3
InChIKeyNOYWUNMVOPVLGQ-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile (CID 139342527) is 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile is CCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C(F)(F)F)cn12.
What is the InChIKey of 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile?
The InChIKey is NOYWUNMVOPVLGQ-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)24-16-23-6-10(7-25(12)16)17(19,20)21/h3-4,6-7,26H,2H2,1H3.
What are the key properties of 3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile?
3-bromo-5-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-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-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carbonyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 139342527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).