8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione

C21H20N4O4 — CID 24850584

IUPAC8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H20N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5/h1,8,10,13H,7,12H2,2-5H3
InChIKeyRGVIJEVSOUAQRJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.97
Rot. Bonds4

About 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 24850584) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID24850584
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H20N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5/h1,8,10,13H,7,12H2,2-5H3
InChIKeyRGVIJEVSOUAQRJ-UHFFFAOYSA-N
XLogP0.97
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 25060079
8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705663
8-[2-(3-ethyl-4-methoxyphenyl)ethynyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705724
3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
CID 87704941
3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705664
4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
CID 88896655
2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
CID 25060615
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione
CID 88896584
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705755

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 24850584) is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is RGVIJEVSOUAQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5/h1,8,10,13H,7,12H2,2-5H3.
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 392.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 24850584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).