ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate

C27H33N3O4 — CID 58622883

IUPACethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate
SMILESCCCN(Cc1ccc(OCC(=O)OCC)c(C)c1)c1ncnc(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H33N3O4/c1-6-14-30(16-21-8-13-24(19(3)15-21)34-17-25(31)33-7-2)27-20(4)26(28-18-29-27)22-9-11-23(32-5)12-10-22/h8-13,15,18H,6-7,14,16-17H2,1-5H3
InChIKeyHCQWXMHSFLYPLY-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.13
Rot. Bonds11

About ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate

ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate (PubChem CID 58622883) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate
PubChem CID58622883
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate
SMILESCCCN(Cc1ccc(OCC(=O)OCC)c(C)c1)c1ncnc(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H33N3O4/c1-6-14-30(16-21-8-13-24(19(3)15-21)34-17-25(31)33-7-2)27-20(4)26(28-18-29-27)22-9-11-23(32-5)12-10-22/h8-13,15,18H,6-7,14,16-17H2,1-5H3
InChIKeyHCQWXMHSFLYPLY-UHFFFAOYSA-N
XLogP5.13
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate (CID 58622883) is ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate is CCCN(Cc1ccc(OCC(=O)OCC)c(C)c1)c1ncnc(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate?
The InChIKey is HCQWXMHSFLYPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-6-14-30(16-21-8-13-24(19(3)15-21)34-17-25(31)33-7-2)27-20(4)26(28-18-29-27)22-9-11-23(32-5)12-10-22/h8-13,15,18H,6-7,14,16-17H2,1-5H3.
What are the key properties of ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate has a molecular weight of 463.58 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 58622883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).