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

C24H32N4O5 — CID 6448606

IUPAC1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCCC)c1=O
InChIInChI=1S/C24H32N4O5/c1-6-8-12-27-22-20(23(29)28(24(27)30)13-9-7-2)25-19(26-22)11-10-16-14-17(31-3)21(33-5)18(15-16)32-4/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,25,26)/b11-10+
InChIKeyCEEBLJIHWMIBSN-ZHACJKMWSA-N
MW456.54 g/mol
LogP3.68
Rot. Bonds11

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

1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (PubChem CID 6448606) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
PubChem CID6448606
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCCC)c1=O
InChIInChI=1S/C24H32N4O5/c1-6-8-12-27-22-20(23(29)28(24(27)30)13-9-7-2)25-19(26-22)11-10-16-14-17(31-3)21(33-5)18(15-16)32-4/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,25,26)/b11-10+
InChIKeyCEEBLJIHWMIBSN-ZHACJKMWSA-N
XLogP3.68
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (CID 6448606) is 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The InChIKey is CEEBLJIHWMIBSN-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-6-8-12-27-22-20(23(29)28(24(27)30)13-9-7-2)25-19(26-22)11-10-16-14-17(31-3)21(33-5)18(15-16)32-4/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,25,26)/b11-10+.
What are the key properties of 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione has a molecular weight of 456.54 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 6448606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).