8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C20H22N4O4 — CID 6448976

IUPAC8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCCO4)n2C)n(CC)c1=O
InChIInChI=1S/C20H22N4O4/c1-4-23-18-17(19(25)24(5-2)20(23)26)22(3)16(21-18)9-7-13-6-8-14-15(12-13)28-11-10-27-14/h6-9,12H,4-5,10-11H2,1-3H3/b9-7+
InChIKeyHLMYLTQFPNQRGO-VQHVLOKHSA-N
MW382.42 g/mol
LogP1.88
Rot. Bonds4

About 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 6448976) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID6448976
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCCO4)n2C)n(CC)c1=O
InChIInChI=1S/C20H22N4O4/c1-4-23-18-17(19(25)24(5-2)20(23)26)22(3)16(21-18)9-7-13-6-8-14-15(12-13)28-11-10-27-14/h6-9,12H,4-5,10-11H2,1-3H3/b9-7+
InChIKeyHLMYLTQFPNQRGO-VQHVLOKHSA-N
XLogP1.88
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 6448976) is 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCCO4)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is HLMYLTQFPNQRGO-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-23-18-17(19(25)24(5-2)20(23)26)22(3)16(21-18)9-7-13-6-8-14-15(12-13)28-11-10-27-14/h6-9,12H,4-5,10-11H2,1-3H3/b9-7+.
What are the key properties of 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 6448976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).