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

C23H30N4O3 — CID 6448777

IUPAC8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CCC)c1=O
InChIInChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKeyAUBIFWCPXCGRBT-ZRDIBKRKSA-N
MW410.52 g/mol
LogP3.51
Rot. Bonds7

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

8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448777) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448777
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CCC)c1=O
InChIInChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKeyAUBIFWCPXCGRBT-ZRDIBKRKSA-N
XLogP3.51
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448777) is 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is AUBIFWCPXCGRBT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+.
What are the key properties of 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).