2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde

C14H14N2O3 — CID 99976347

IUPAC2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESCCOc1ccccc1OCc1ncc(C=O)cn1
InChIInChI=1S/C14H14N2O3/c1-2-18-12-5-3-4-6-13(12)19-10-14-15-7-11(9-17)8-16-14/h3-9H,2,10H2,1H3
InChIKeyLFSIHSKBZLAAMH-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.27
Rot. Bonds6

About 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde

2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde (PubChem CID 99976347) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde
PubChem CID99976347
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESCCOc1ccccc1OCc1ncc(C=O)cn1
InChIInChI=1S/C14H14N2O3/c1-2-18-12-5-3-4-6-13(12)19-10-14-15-7-11(9-17)8-16-14/h3-9H,2,10H2,1H3
InChIKeyLFSIHSKBZLAAMH-UHFFFAOYSA-N
XLogP2.27
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.27
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-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde (CID 99976347) is 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde is CCOc1ccccc1OCc1ncc(C=O)cn1.
What is the InChIKey of 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde?
The InChIKey is LFSIHSKBZLAAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-18-12-5-3-4-6-13(12)19-10-14-15-7-11(9-17)8-16-14/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde?
2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde has a molecular weight of 258.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenoxy)methyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 99976347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).