(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C21H18N4O5 — CID 9360657

IUPAC(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C21H18N4O5/c1-23-19-18(20(28)24(2)21(23)29)25(12-22-19)10-17(27)30-11-16(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3
InChIKeyGKGYIDZXROYYQB-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.01
Rot. Bonds5

About (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 9360657) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID9360657
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C21H18N4O5/c1-23-19-18(20(28)24(2)21(23)29)25(12-22-19)10-17(27)30-11-16(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3
InChIKeyGKGYIDZXROYYQB-UHFFFAOYSA-N
XLogP1.01
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4877266
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4684428
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525668
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 9360657) is (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is GKGYIDZXROYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-23-19-18(20(28)24(2)21(23)29)25(12-22-19)10-17(27)30-11-16(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 406.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 9360657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).