2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde

C12H9FN2O2 — CID 99976259

IUPAC2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc(F)cc2)nc1
InChIInChI=1S/C12H9FN2O2/c13-10-1-3-11(4-2-10)17-8-12-14-5-9(7-16)6-15-12/h1-7H,8H2
InChIKeyRUTQBGOYKRVDBH-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.01
Rot. Bonds4

About 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde

2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde (PubChem CID 99976259) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde
PubChem CID99976259
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc(F)cc2)nc1
InChIInChI=1S/C12H9FN2O2/c13-10-1-3-11(4-2-10)17-8-12-14-5-9(7-16)6-15-12/h1-7H,8H2
InChIKeyRUTQBGOYKRVDBH-UHFFFAOYSA-N
XLogP2.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.01
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-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde (CID 99976259) is 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde is O=Cc1cnc(COc2ccc(F)cc2)nc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The InChIKey is RUTQBGOYKRVDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-10-1-3-11(4-2-10)17-8-12-14-5-9(7-16)6-15-12/h1-7H,8H2.
What are the key properties of 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde has a molecular weight of 232.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 99976259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).