diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate

C21H23N5O7 — CID 16550938

IUPACdiethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23N5O7/c1-5-32-19(29)12-7-13(20(30)33-6-2)9-14(8-12)23-15(27)10-26-11-22-17-16(26)18(28)25(4)21(31)24(17)3/h7-9,11H,5-6,10H2,1-4H3,(H,23,27)
InChIKeySDYFULBVIBFOHH-UHFFFAOYSA-N
MW457.44 g/mol
LogP0.43
Rot. Bonds7

About diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 16550938) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID16550938
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Namediethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23N5O7/c1-5-32-19(29)12-7-13(20(30)33-6-2)9-14(8-12)23-15(27)10-26-11-22-17-16(26)18(28)25(4)21(31)24(17)3/h7-9,11H,5-6,10H2,1-4H3,(H,23,27)
InChIKeySDYFULBVIBFOHH-UHFFFAOYSA-N
XLogP0.43
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 4825942
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 16550938) is diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is SDYFULBVIBFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O7/c1-5-32-19(29)12-7-13(20(30)33-6-2)9-14(8-12)23-15(27)10-26-11-22-17-16(26)18(28)25(4)21(31)24(17)3/h7-9,11H,5-6,10H2,1-4H3,(H,23,27).
What are the key properties of diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 457.44 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).