[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate

C23H23N3O5 — CID 9136802

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C23H23N3O5/c1-16-8-9-19(12-17(16)2)24-20(27)15-31-22(29)14-26-21(28)10-11-25(23(26)30)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3,(H,24,27)
InChIKeyGMGYFAQSNCZXHX-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.86
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 9136802) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID9136802
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C23H23N3O5/c1-16-8-9-19(12-17(16)2)24-20(27)15-31-22(29)14-26-21(28)10-11-25(23(26)30)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3,(H,24,27)
InChIKeyGMGYFAQSNCZXHX-UHFFFAOYSA-N
XLogP1.86
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136786
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136931
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(4-bromophenyl)acetamide
CID 9138324
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[4-(difluoromethoxy)-3-fluorophenyl]acetamide
CID 112845975
N'-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]-2,4-dimethylbenzohydrazide
CID 9276978
naphthalen-1-ylmethyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136842
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822771
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(3-phenylpropyl)acetamide
CID 29353373
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9137000

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (CID 9136802) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is Cc1ccc(NC(=O)COC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is GMGYFAQSNCZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-16-8-9-19(12-17(16)2)24-20(27)15-31-22(29)14-26-21(28)10-11-25(23(26)30)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3,(H,24,27).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 421.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9136802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).