[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C20H22N4O5 — CID 24687424

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H22N4O5/c1-5-13-6-8-14(9-7-13)17(26)12(2)29-15(25)10-24-11-21-18-16(24)19(27)23(4)20(28)22(18)3/h6-9,11-12H,5,10H2,1-4H3
InChIKeyDBSMSOUBHWBVPR-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.81
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 24687424) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID24687424
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H22N4O5/c1-5-13-6-8-14(9-7-13)17(26)12(2)29-15(25)10-24-11-21-18-16(24)19(27)23(4)20(28)22(18)3/h6-9,11-12H,5,10H2,1-4H3
InChIKeyDBSMSOUBHWBVPR-UHFFFAOYSA-N
XLogP0.81
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 24687424) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is DBSMSOUBHWBVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-13-6-8-14(9-7-13)17(26)12(2)29-15(25)10-24-11-21-18-16(24)19(27)23(4)20(28)22(18)3/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 398.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 24687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).