4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde

C20H19N3O3 — CID 11588313

IUPAC4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
SMILESCN(CCOc1ccc(C=O)cc1)c1cc(Oc2ccccc2)ncn1
InChIInChI=1S/C20H19N3O3/c1-23(11-12-25-17-9-7-16(14-24)8-10-17)19-13-20(22-15-21-19)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3
InChIKeyQQUIIHKWIFTESO-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.60
Rot. Bonds8

About 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde

4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde (PubChem CID 11588313) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
PubChem CID11588313
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
SMILESCN(CCOc1ccc(C=O)cc1)c1cc(Oc2ccccc2)ncn1
InChIInChI=1S/C20H19N3O3/c1-23(11-12-25-17-9-7-16(14-24)8-10-17)19-13-20(22-15-21-19)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3
InChIKeyQQUIIHKWIFTESO-UHFFFAOYSA-N
XLogP3.60
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde (CID 11588313) is 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde is CN(CCOc1ccc(C=O)cc1)c1cc(Oc2ccccc2)ncn1.
What is the InChIKey of 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde?
The InChIKey is QQUIIHKWIFTESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23(11-12-25-17-9-7-16(14-24)8-10-17)19-13-20(22-15-21-19)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde?
4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde has a molecular weight of 349.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde is sourced from PubChem (CID 11588313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).