8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

C21H26N4O4 — CID 5379728

IUPAC8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)cc(OC)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26N4O4/c1-5-9-24-19-18(20(26)25(10-6-2)21(24)27)22-17(23-19)8-7-14-11-15(28-3)13-16(12-14)29-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,22,23)/b8-7+
InChIKeyIFYQMQURNXKFLL-BQYQJAHWSA-N
MW398.46 g/mol
LogP2.89
Rot. Bonds8

About 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 5379728) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID5379728
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)cc(OC)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26N4O4/c1-5-9-24-19-18(20(26)25(10-6-2)21(24)27)22-17(23-19)8-7-14-11-15(28-3)13-16(12-14)29-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,22,23)/b8-7+
InChIKeyIFYQMQURNXKFLL-BQYQJAHWSA-N
XLogP2.89
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 5379728) is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)cc(OC)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is IFYQMQURNXKFLL-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-9-24-19-18(20(26)25(10-6-2)21(24)27)22-17(23-19)8-7-14-11-15(28-3)13-16(12-14)29-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,22,23)/b8-7+.
What are the key properties of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 398.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 5379728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).