8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C19H22N4O4 — CID 3074104

IUPAC8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1C
InChIInChI=1S/C19H22N4O4/c1-11-13(26-5)9-7-12(16(11)27-6)8-10-14-20-17-15(21(14)2)18(24)23(4)19(25)22(17)3/h7-10H,1-6H3
InChIKeyROUAPUNGPKQONG-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.47
Rot. Bonds4

About 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3074104) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID3074104
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1C
InChIInChI=1S/C19H22N4O4/c1-11-13(26-5)9-7-12(16(11)27-6)8-10-14-20-17-15(21(14)2)18(24)23(4)19(25)22(17)3/h7-10H,1-6H3
InChIKeyROUAPUNGPKQONG-UHFFFAOYSA-N
XLogP1.47
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-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 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 3074104) is 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1C.
What is the InChIKey of 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is ROUAPUNGPKQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11-13(26-5)9-7-12(16(11)27-6)8-10-14-20-17-15(21(14)2)18(24)23(4)19(25)22(17)3/h7-10H,1-6H3.
What are the key properties of 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 370.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3074104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).