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

C18H20N4O5 — CID 5379539

IUPAC1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-21-16-14(17(23)22(2)18(21)24)19-13(20-16)7-6-10-8-11(25-3)15(27-5)12(9-10)26-4/h6-9H,1-5H3,(H,19,20)/b7-6+
InChIKeyBPIQNFNKBYWCNB-VOTSOKGWSA-N
MW372.38 g/mol
LogP1.16
Rot. Bonds5

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

1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (PubChem CID 5379539) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
PubChem CID5379539
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-21-16-14(17(23)22(2)18(21)24)19-13(20-16)7-6-10-8-11(25-3)15(27-5)12(9-10)26-4/h6-9H,1-5H3,(H,19,20)/b7-6+
InChIKeyBPIQNFNKBYWCNB-VOTSOKGWSA-N
XLogP1.16
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (CID 5379539) is 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is COc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The InChIKey is BPIQNFNKBYWCNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-21-16-14(17(23)22(2)18(21)24)19-13(20-16)7-6-10-8-11(25-3)15(27-5)12(9-10)26-4/h6-9H,1-5H3,(H,19,20)/b7-6+.
What are the key properties of 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione has a molecular weight of 372.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 5379539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).