2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide

C23H26N4O3 — CID 70977142

IUPAC2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIInChI=1S/C23H26N4O3/c1-15(17-7-5-10-20(11-17)30-14-23(28)24-3)25-22-13-21(26-16(2)27-22)18-8-6-9-19(12-18)29-4/h5-13,15H,14H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyLEVDDNIXNLXBJO-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.76
Rot. Bonds8

About 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide

2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide (PubChem CID 70977142) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
PubChem CID70977142
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIInChI=1S/C23H26N4O3/c1-15(17-7-5-10-20(11-17)30-14-23(28)24-3)25-22-13-21(26-16(2)27-22)18-8-6-9-19(12-18)29-4/h5-13,15H,14H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyLEVDDNIXNLXBJO-UHFFFAOYSA-N
XLogP3.76
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide (CID 70977142) is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1.
What is the InChIKey of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide?
The InChIKey is LEVDDNIXNLXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(17-7-5-10-20(11-17)30-14-23(28)24-3)25-22-13-21(26-16(2)27-22)18-8-6-9-19(12-18)29-4/h5-13,15H,14H2,1-4H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide?
2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide has a molecular weight of 406.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 70977142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).