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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Related Compounds

4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
CID 11588313
4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]benzaldehyde
CID 46782305
4-N-benzyl-4-N-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112859473
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
6-N-(4-methoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861859
6-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 67015129
6-N-(4-aminophenyl)-4-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 115264271
6-N-(4-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112864985
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
CID 10245009
4-N-benzyl-6-N-(3-chlorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859491
4-N-benzyl-6-N-(3-bromophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859531

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).