ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate

C21H26N4O5 — CID 91903965

IUPACethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(N3CCOCC3)nc(CC)cc2=O)cc1
InChIInChI=1S/C21H26N4O5/c1-3-16-13-19(27)25(21(23-16)24-9-11-29-12-10-24)14-18(26)22-17-7-5-15(6-8-17)20(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,26)
InChIKeyVZJLUNYCDHISOY-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.46
Rot. Bonds7

About ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate (PubChem CID 91903965) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
PubChem CID91903965
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(N3CCOCC3)nc(CC)cc2=O)cc1
InChIInChI=1S/C21H26N4O5/c1-3-16-13-19(27)25(21(23-16)24-9-11-29-12-10-24)14-18(26)22-17-7-5-15(6-8-17)20(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,26)
InChIKeyVZJLUNYCDHISOY-UHFFFAOYSA-N
XLogP1.46
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate (CID 91903965) is ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(N3CCOCC3)nc(CC)cc2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The InChIKey is VZJLUNYCDHISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-3-16-13-19(27)25(21(23-16)24-9-11-29-12-10-24)14-18(26)22-17-7-5-15(6-8-17)20(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate has a molecular weight of 414.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 91903965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).