8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione

C18H20N4O3 — CID 3074098

IUPAC8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(C=Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1C
InChIInChI=1S/C18H20N4O3/c1-10-11(2)13(25-5)8-6-12(10)7-9-14-19-15-16(20-14)21(3)18(24)22(4)17(15)23/h6-9H,1-5H3,(H,19,20)
InChIKeyYRUNUVOGMHQOPX-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.76
Rot. Bonds3

About 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 3074098) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID3074098
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(C=Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1C
InChIInChI=1S/C18H20N4O3/c1-10-11(2)13(25-5)8-6-12(10)7-9-14-19-15-16(20-14)21(3)18(24)22(4)17(15)23/h6-9H,1-5H3,(H,19,20)
InChIKeyYRUNUVOGMHQOPX-UHFFFAOYSA-N
XLogP1.76
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 3074098) is 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(C=Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1C.
What is the InChIKey of 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is YRUNUVOGMHQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-11(2)13(25-5)8-6-12(10)7-9-14-19-15-16(20-14)21(3)18(24)22(4)17(15)23/h6-9H,1-5H3,(H,19,20).
What are the key properties of 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 340.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3074098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).