[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C23H21N5O5 — CID 23991166

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H21N5O5/c1-26-21-20(22(31)27(2)23(26)32)28(14-24-21)12-19(30)33-13-18(29)25-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyZOCDDBLDDDOWPK-UHFFFAOYSA-N
MW447.45 g/mol
LogP1.28
Rot. Bonds6

About [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 23991166) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID23991166
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H21N5O5/c1-26-21-20(22(31)27(2)23(26)32)28(14-24-21)12-19(30)33-13-18(29)25-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyZOCDDBLDDDOWPK-UHFFFAOYSA-N
XLogP1.28
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3677098
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]acetamide
CID 71805057
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525668
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4802174
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3961453
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 23991166) is [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)n(C)c1=O.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is ZOCDDBLDDDOWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-26-21-20(22(31)27(2)23(26)32)28(14-24-21)12-19(30)33-13-18(29)25-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,25,29).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 447.45 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 23991166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).