ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate

C22H28N6O11 — CID 25185738

IUPACethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)NCCOCCNC(=O)c2cn(CC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O11/c1-3-38-15(29)11-27-9-13(19(33)25-21(27)35)17(31)23-5-7-37-8-6-24-18(32)14-10-28(12-16(30)39-4-2)22(36)26-20(14)34/h9-10H,3-8,11-12H2,1-2H3,(H,23,31)(H,24,32)(H,25,33,35)(H,26,34,36)
InChIKeyURVLFLRLWCJAOZ-UHFFFAOYSA-N
MW552.50 g/mol
LogP-3.31
Rot. Bonds14

About ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate

ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 25185738) has the molecular formula C22H28N6O11 and a molecular weight of 552.50 g/mol. Its IUPAC name is ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID25185738
Molecular FormulaC22H28N6O11
Molecular Weight552.50 g/mol
Exact Mass552.18
IUPAC Nameethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)NCCOCCNC(=O)c2cn(CC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O11/c1-3-38-15(29)11-27-9-13(19(33)25-21(27)35)17(31)23-5-7-37-8-6-24-18(32)14-10-28(12-16(30)39-4-2)22(36)26-20(14)34/h9-10H,3-8,11-12H2,1-2H3,(H,23,31)(H,24,32)(H,25,33,35)(H,26,34,36)
InChIKeyURVLFLRLWCJAOZ-UHFFFAOYSA-N
XLogP-3.31
TPSA229.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]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-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate (CID 25185738) is ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(C(=O)NCCOCCNC(=O)c2cn(CC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is URVLFLRLWCJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O11/c1-3-38-15(29)11-27-9-13(19(33)25-21(27)35)17(31)23-5-7-37-8-6-24-18(32)14-10-28(12-16(30)39-4-2)22(36)26-20(14)34/h9-10H,3-8,11-12H2,1-2H3,(H,23,31)(H,24,32)(H,25,33,35)(H,26,34,36).
What are the key properties of ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate?
ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 552.50 g/mol, XLogP of -3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 25185738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).