methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate

C25H28N4O4 — CID 58930518

IUPACmethyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-31-24(30)21-4-2-19(3-5-21)18-27-25-26-11-10-23(28-25)20-6-8-22(9-7-20)33-17-14-29-12-15-32-16-13-29/h2-11H,12-18H2,1H3,(H,26,27,28)
InChIKeyZKUZWOBOMNVSQK-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.25
Rot. Bonds9

About methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate

methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 58930518) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate
PubChem CID58930518
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-31-24(30)21-4-2-19(3-5-21)18-27-25-26-11-10-23(28-25)20-6-8-22(9-7-20)33-17-14-29-12-15-32-16-13-29/h2-11H,12-18H2,1H3,(H,26,27,28)
InChIKeyZKUZWOBOMNVSQK-UHFFFAOYSA-N
XLogP3.25
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate 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 methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate (CID 58930518) is methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate?
The InChIKey is ZKUZWOBOMNVSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-31-24(30)21-4-2-19(3-5-21)18-27-25-26-11-10-23(28-25)20-6-8-22(9-7-20)33-17-14-29-12-15-32-16-13-29/h2-11H,12-18H2,1H3,(H,26,27,28).
What are the key properties of methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate?
methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 58930518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).