2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde

C13H10BrFN2O2 — CID 133421316

IUPAC2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
SMILESCCc1ncnc(Oc2ccc(Br)c(C=O)c2)c1F
InChIInChI=1S/C13H10BrFN2O2/c1-2-11-12(15)13(17-7-16-11)19-9-3-4-10(14)8(5-9)6-18/h3-7H,2H2,1H3
InChIKeyFPXOJXKMRULLJN-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.55
Rot. Bonds4

About 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde

2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde (PubChem CID 133421316) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
PubChem CID133421316
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
SMILESCCc1ncnc(Oc2ccc(Br)c(C=O)c2)c1F
InChIInChI=1S/C13H10BrFN2O2/c1-2-11-12(15)13(17-7-16-11)19-9-3-4-10(14)8(5-9)6-18/h3-7H,2H2,1H3
InChIKeyFPXOJXKMRULLJN-UHFFFAOYSA-N
XLogP3.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde (CID 133421316) is 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde is CCc1ncnc(Oc2ccc(Br)c(C=O)c2)c1F.
What is the InChIKey of 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is FPXOJXKMRULLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-2-11-12(15)13(17-7-16-11)19-9-3-4-10(14)8(5-9)6-18/h3-7H,2H2,1H3.
What are the key properties of 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde?
2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 325.14 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 133421316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).