3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal

C21H20N2O3 — CID 175266949

IUPAC3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CCC=O)n1
InChIInChI=1S/C21H20N2O3/c1-25-20-11-5-3-9-18(20)21-22-13-12-17(23-21)15-26-19-10-4-2-7-16(19)8-6-14-24/h2-5,7,9-14H,6,8,15H2,1H3
InChIKeyPGBAQGPMVKPLDE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.86
Rot. Bonds8

About 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal

3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal (PubChem CID 175266949) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal.

Molecular Properties

Compound Name3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal
PubChem CID175266949
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CCC=O)n1
InChIInChI=1S/C21H20N2O3/c1-25-20-11-5-3-9-18(20)21-22-13-12-17(23-21)15-26-19-10-4-2-7-16(19)8-6-14-24/h2-5,7,9-14H,6,8,15H2,1H3
InChIKeyPGBAQGPMVKPLDE-UHFFFAOYSA-N
XLogP3.86
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135322262
2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]ethanol
CID 170713846
[2-(2-methoxyphenyl)pyrimidin-4-yl]methanol
CID 62748662
2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 154247950
[2-[2-(trideuteriomethoxy)phenyl]pyrimidin-4-yl]methanol
CID 118157470
ethyl 3-[2-[2-(2-methoxyphenyl)pyrimidin-4-yl]phenyl]propanoate
CID 174895462
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
3-(8-methoxyquinolin-4-yl)propanal
CID 10846345
3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 175864040
N-[[2-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 115534303
2-(2-methoxyphenyl)-4-pyrazin-2-ylpyrimidine
CID 174393307
2-(2-butoxyphenyl)-4-heptylpyrimidine
CID 54040696

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal?
The IUPAC name of 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal (CID 175266949) is 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal.
What is the SMILES notation for 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal?
The canonical SMILES for 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal is COc1ccccc1-c1nccc(COc2ccccc2CCC=O)n1.
What is the InChIKey of 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal?
The InChIKey is PGBAQGPMVKPLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-20-11-5-3-9-18(20)21-22-13-12-17(23-21)15-26-19-10-4-2-7-16(19)8-6-14-24/h2-5,7,9-14H,6,8,15H2,1H3.
What are the key properties of 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal?
3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal has a molecular weight of 348.40 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal is sourced from PubChem (CID 175266949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).