7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C17H18N4O5 — CID 18195122

IUPAC7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OC)c(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H18N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-12(22)11-7-10(25-3)5-6-13(11)26-4/h5-7,9H,8H2,1-4H3
InChIKeySBHYWQYOJYCXQH-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.33
Rot. Bonds5

About 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 18195122) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID18195122
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OC)c(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H18N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-12(22)11-7-10(25-3)5-6-13(11)26-4/h5-7,9H,8H2,1-4H3
InChIKeySBHYWQYOJYCXQH-UHFFFAOYSA-N
XLogP0.33
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 650639
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 6342638
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 18195122) is 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(OC)c(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SBHYWQYOJYCXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-19-15-14(16(23)20(2)17(19)24)21(9-18-15)8-12(22)11-7-10(25-3)5-6-13(11)26-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 358.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 18195122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).