4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde

C20H20N4O2 — CID 11617200

IUPAC4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde
SMILESCN(CCOc1ccc(C=O)cc1)c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C20H20N4O2/c1-24(11-12-26-18-9-7-16(14-25)8-10-18)20-13-19(21-15-22-20)23-17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H,21,22,23)
InChIKeyHTGZAVSCPULURT-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.55
Rot. Bonds8

About 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde

4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde (PubChem CID 11617200) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde
PubChem CID11617200
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde
SMILESCN(CCOc1ccc(C=O)cc1)c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C20H20N4O2/c1-24(11-12-26-18-9-7-16(14-25)8-10-18)20-13-19(21-15-22-20)23-17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H,21,22,23)
InChIKeyHTGZAVSCPULURT-UHFFFAOYSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde (CID 11617200) is 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde is CN(CCOc1ccc(C=O)cc1)c1cc(Nc2ccccc2)ncn1.
What is the InChIKey of 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde?
The InChIKey is HTGZAVSCPULURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-24(11-12-26-18-9-7-16(14-25)8-10-18)20-13-19(21-15-22-20)23-17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde?
4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde has a molecular weight of 348.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-anilinopyrimidin-4-yl)-methylamino]ethoxy]benzaldehyde is sourced from PubChem (CID 11617200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).