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

C22H21N3O5 — CID 9136786

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H21N3O5/c1-16-7-5-6-10-18(16)23-19(26)15-30-21(28)14-25-20(27)11-12-24(22(25)29)13-17-8-3-2-4-9-17/h2-12H,13-15H2,1H3,(H,23,26)
InChIKeyVSHNVGLHALERQZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.55
Rot. Bonds7

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

[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 9136786) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID9136786
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H21N3O5/c1-16-7-5-6-10-18(16)23-19(26)15-30-21(28)14-25-20(27)11-12-24(22(25)29)13-17-8-3-2-4-9-17/h2-12H,13-15H2,1H3,(H,23,26)
InChIKeyVSHNVGLHALERQZ-UHFFFAOYSA-N
XLogP1.55
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136802
[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-(2-fluoro-5-methylphenyl)acetamide
CID 17497149
N-(2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-2,6-dioxopyrimidin-1-yl]acetamide
CID 50755527
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 26260742
N'-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]-2,4-dimethylbenzohydrazide
CID 9276978
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9137000
N-(5-chloro-2-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]acetamide
CID 50755349
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(4-bromophenyl)acetamide
CID 9138324
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(3-phenylpropyl)acetamide
CID 29353373
3-(2-aminoethyl)-1-benzylpyrimidine-2,4-dione
CID 106934085

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (CID 9136786) is [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is Cc1ccccc1NC(=O)COC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is VSHNVGLHALERQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-16-7-5-6-10-18(16)23-19(26)15-30-21(28)14-25-20(27)11-12-24(22(25)29)13-17-8-3-2-4-9-17/h2-12H,13-15H2,1H3,(H,23,26).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 407.43 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9136786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).