7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione

C21H26N4O3 — CID 3916214

IUPAC7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione
SMILESC=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCC)n2CCCC)cc1
InChIInChI=1S/C21H26N4O3/c1-4-7-13-24-17-19(25(12-5-2)21(27)23-20(17)26)22-18(24)15-8-10-16(11-9-15)28-14-6-3/h6,8-11H,3-5,7,12-14H2,1-2H3,(H,23,26,27)
InChIKeyOETQMZRKVFYHRH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.33
Rot. Bonds9

About 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione

7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione (PubChem CID 3916214) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione
PubChem CID3916214
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione
SMILESC=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCC)n2CCCC)cc1
InChIInChI=1S/C21H26N4O3/c1-4-7-13-24-17-19(25(12-5-2)21(27)23-20(17)26)22-18(24)15-8-10-16(11-9-15)28-14-6-3/h6,8-11H,3-5,7,12-14H2,1-2H3,(H,23,26,27)
InChIKeyOETQMZRKVFYHRH-UHFFFAOYSA-N
XLogP3.33
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione (CID 3916214) is 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione is C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCC)n2CCCC)cc1.
What is the InChIKey of 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione?
The InChIKey is OETQMZRKVFYHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-7-13-24-17-19(25(12-5-2)21(27)23-20(17)26)22-18(24)15-8-10-16(11-9-15)28-14-6-3/h6,8-11H,3-5,7,12-14H2,1-2H3,(H,23,26,27).
What are the key properties of 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione?
7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 3916214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).