8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

C22H28N4O3 — CID 3073672

IUPAC8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C=Cc3cc(C)c(OC)cc3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O3/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)23-18(24-20)9-8-16-12-15(4)17(29-5)13-14(16)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)
InChIKeyNQVKNUOSPJBNIG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.50
Rot. Bonds7

About 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 3073672) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID3073672
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C=Cc3cc(C)c(OC)cc3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O3/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)23-18(24-20)9-8-16-12-15(4)17(29-5)13-14(16)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)
InChIKeyNQVKNUOSPJBNIG-UHFFFAOYSA-N
XLogP3.50
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 3073672) is 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C=Cc3cc(C)c(OC)cc3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is NQVKNUOSPJBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)23-18(24-20)9-8-16-12-15(4)17(29-5)13-14(16)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24).
What are the key properties of 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 3073672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).