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

C23H30N4O4 — CID 6448779

IUPAC8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CCC)c1=O
InChIInChI=1S/C23H30N4O4/c1-7-13-26-21-19(22(28)27(14-8-2)23(26)29)25(4)18(24-21)12-10-16-9-11-17(30-5)15(3)20(16)31-6/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKeyIIVLGLJKIYHOOI-ZRDIBKRKSA-N
MW426.52 g/mol
LogP3.21
Rot. Bonds8

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

8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448779) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448779
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CCC)c1=O
InChIInChI=1S/C23H30N4O4/c1-7-13-26-21-19(22(28)27(14-8-2)23(26)29)25(4)18(24-21)12-10-16-9-11-17(30-5)15(3)20(16)31-6/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKeyIIVLGLJKIYHOOI-ZRDIBKRKSA-N
XLogP3.21
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.21
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]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448779) is 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is IIVLGLJKIYHOOI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-7-13-26-21-19(22(28)27(14-8-2)23(26)29)25(4)18(24-21)12-10-16-9-11-17(30-5)15(3)20(16)31-6/h9-12H,7-8,13-14H2,1-6H3/b12-10+.
What are the key properties of 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 3.21, 8 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]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).