3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione

C24H26N4O5 — CID 4271012

IUPAC3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione
SMILESCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H26N4O5/c1-5-11-27-19-22(28(24(30)26-23(19)29)14-15-9-7-6-8-10-15)25-21(27)16-12-17(31-2)20(33-4)18(13-16)32-3/h6-10,12-13H,5,11,14H2,1-4H3,(H,26,29,30)
InChIKeyPMZXEKXKJYVPMH-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.04
Rot. Bonds8

About 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione

3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione (PubChem CID 4271012) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione
PubChem CID4271012
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione
SMILESCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H26N4O5/c1-5-11-27-19-22(28(24(30)26-23(19)29)14-15-9-7-6-8-10-15)25-21(27)16-12-17(31-2)20(33-4)18(13-16)32-3/h6-10,12-13H,5,11,14H2,1-4H3,(H,26,29,30)
InChIKeyPMZXEKXKJYVPMH-UHFFFAOYSA-N
XLogP3.04
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione (CID 4271012) is 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione is CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione?
The InChIKey is PMZXEKXKJYVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-5-11-27-19-22(28(24(30)26-23(19)29)14-15-9-7-6-8-10-15)25-21(27)16-12-17(31-2)20(33-4)18(13-16)32-3/h6-10,12-13H,5,11,14H2,1-4H3,(H,26,29,30).
What are the key properties of 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione?
3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 4271012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).