2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde

C24H28N4O3 — CID 89128915

IUPAC2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC)cc3)cn2)cc1C=O
InChIInChI=1S/C24H28N4O3/c1-4-28(5-2)12-13-31-23-11-8-21(14-19(23)17-29)27-24-25-15-20(16-26-24)18-6-9-22(30-3)10-7-18/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,25,26,27)
InChIKeyUGTWGXWKWDNXEH-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.43
Rot. Bonds11

About 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde

2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde (PubChem CID 89128915) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde
PubChem CID89128915
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC)cc3)cn2)cc1C=O
InChIInChI=1S/C24H28N4O3/c1-4-28(5-2)12-13-31-23-11-8-21(14-19(23)17-29)27-24-25-15-20(16-26-24)18-6-9-22(30-3)10-7-18/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,25,26,27)
InChIKeyUGTWGXWKWDNXEH-UHFFFAOYSA-N
XLogP4.43
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde (CID 89128915) is 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde is CCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC)cc3)cn2)cc1C=O.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is UGTWGXWKWDNXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-28(5-2)12-13-31-23-11-8-21(14-19(23)17-29)27-24-25-15-20(16-26-24)18-6-9-22(30-3)10-7-18/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde?
2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 420.51 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]-5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 89128915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).