1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione

C21H18N4O4 — CID 38833556

IUPAC1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)12-17(26)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyDZCFLJCDFBQJDA-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.11
Rot. Bonds5

About 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione (PubChem CID 38833556) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
PubChem CID38833556
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C21H18N4O4/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)12-17(26)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyDZCFLJCDFBQJDA-UHFFFAOYSA-N
XLogP2.11
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione (CID 38833556) is 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)c2ccc(Oc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione?
The InChIKey is DZCFLJCDFBQJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)12-17(26)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione has a molecular weight of 390.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 38833556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).