2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde

C17H9BrF3N3O2 — CID 133384846

IUPAC2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde
SMILESO=Cc1cc(Oc2cc(C(F)(F)F)nc(-c3cccnc3)n2)ccc1Br
InChIInChI=1S/C17H9BrF3N3O2/c18-13-4-3-12(6-11(13)9-25)26-15-7-14(17(19,20)21)23-16(24-15)10-2-1-5-22-8-10/h1-9H
InChIKeyFKUAOOUTHRJBEC-UHFFFAOYSA-N
MW424.18 g/mol
LogP4.92
Rot. Bonds4

About 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde

2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde (PubChem CID 133384846) has the molecular formula C17H9BrF3N3O2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde
PubChem CID133384846
Molecular FormulaC17H9BrF3N3O2
Molecular Weight424.18 g/mol
Exact Mass422.98
IUPAC Name2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde
SMILESO=Cc1cc(Oc2cc(C(F)(F)F)nc(-c3cccnc3)n2)ccc1Br
InChIInChI=1S/C17H9BrF3N3O2/c18-13-4-3-12(6-11(13)9-25)26-15-7-14(17(19,20)21)23-16(24-15)10-2-1-5-22-8-10/h1-9H
InChIKeyFKUAOOUTHRJBEC-UHFFFAOYSA-N
XLogP4.92
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde?
The IUPAC name of 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde (CID 133384846) is 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde?
The canonical SMILES for 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde is O=Cc1cc(Oc2cc(C(F)(F)F)nc(-c3cccnc3)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde?
The InChIKey is FKUAOOUTHRJBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3N3O2/c18-13-4-3-12(6-11(13)9-25)26-15-7-14(17(19,20)21)23-16(24-15)10-2-1-5-22-8-10/h1-9H.
What are the key properties of 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde?
2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde has a molecular weight of 424.18 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzaldehyde is sourced from PubChem (CID 133384846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).