1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C21H26N4O5 — CID 6448752

IUPAC1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O5/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(3)16(22-19)10-9-13-11-14(28-4)18(30-6)15(12-13)29-5/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyZUVCBMUGYDVTKR-MDZDMXLPSA-N
MW414.46 g/mol
LogP2.13
Rot. Bonds7

About 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 6448752) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID6448752
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O5/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(3)16(22-19)10-9-13-11-14(28-4)18(30-6)15(12-13)29-5/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyZUVCBMUGYDVTKR-MDZDMXLPSA-N
XLogP2.13
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 6448752) is 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is ZUVCBMUGYDVTKR-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(3)16(22-19)10-9-13-11-14(28-4)18(30-6)15(12-13)29-5/h9-12H,7-8H2,1-6H3/b10-9+.
What are the key properties of 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 414.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 6448752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).