2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline

C19H12BrF3N4O — CID 142779123

IUPAC2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4c3N=CC(Br)N4)ncn2)cc1
InChIInChI=1S/C19H12BrF3N4O/c20-16-9-24-18-13(27-16)2-1-3-15(18)28-17-8-14(25-10-26-17)11-4-6-12(7-5-11)19(21,22)23/h1-10,16,27H
InChIKeyDCXYJFKCBOGUFO-UHFFFAOYSA-N
MW449.23 g/mol
LogP5.80
Rot. Bonds3

About 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline

2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline (PubChem CID 142779123) has the molecular formula C19H12BrF3N4O and a molecular weight of 449.23 g/mol. Its IUPAC name is 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline.

Molecular Properties

Compound Name2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline
PubChem CID142779123
Molecular FormulaC19H12BrF3N4O
Molecular Weight449.23 g/mol
Exact Mass448.01
IUPAC Name2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4c3N=CC(Br)N4)ncn2)cc1
InChIInChI=1S/C19H12BrF3N4O/c20-16-9-24-18-13(27-16)2-1-3-15(18)28-17-8-14(25-10-26-17)11-4-6-12(7-5-11)19(21,22)23/h1-10,16,27H
InChIKeyDCXYJFKCBOGUFO-UHFFFAOYSA-N
XLogP5.80
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.23
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 10338944
2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
CID 10433886
5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoxalin-2-amine
CID 10249364
4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 158137862
5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 58759709
4-tert-butyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 118230557
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 159163010
4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 74237104
2,4-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134617794
2-phenoxy-6-[4-(trifluoromethyl)phenyl]pyridine
CID 102190448
N-cycloheptyl-3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
CID 53119894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline?
The IUPAC name of 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline (CID 142779123) is 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline.
What is the SMILES notation for 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline?
The canonical SMILES for 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline is FC(F)(F)c1ccc(-c2cc(Oc3cccc4c3N=CC(Br)N4)ncn2)cc1.
What is the InChIKey of 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline?
The InChIKey is DCXYJFKCBOGUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4O/c20-16-9-24-18-13(27-16)2-1-3-15(18)28-17-8-14(25-10-26-17)11-4-6-12(7-5-11)19(21,22)23/h1-10,16,27H.
What are the key properties of 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline?
2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline has a molecular weight of 449.23 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline is sourced from PubChem (CID 142779123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).