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

C21H26N4O4 — CID 6448862

IUPAC8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyJZBGORFEKBLOPF-ZRDIBKRKSA-N
MW398.46 g/mol
LogP2.43
Rot. Bonds6

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

8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 6448862) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID6448862
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyJZBGORFEKBLOPF-ZRDIBKRKSA-N
XLogP2.43
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 6448862) is 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is JZBGORFEKBLOPF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+.
What are the key properties of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 398.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 6448862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).