8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C21H24N4O4 — CID 54510556

IUPAC8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(C(C)=O)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H24N4O4/c1-6-24-19-18(20(27)25(7-2)21(24)28)23(4)17(22-19)11-9-14-8-10-15(13(3)26)16(12-14)29-5/h8-12H,6-7H2,1-5H3
InChIKeyYIUNWZCYCKYJTA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.32
Rot. Bonds6

About 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 54510556) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID54510556
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(C(C)=O)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H24N4O4/c1-6-24-19-18(20(27)25(7-2)21(24)28)23(4)17(22-19)11-9-14-8-10-15(13(3)26)16(12-14)29-5/h8-12H,6-7H2,1-5H3
InChIKeyYIUNWZCYCKYJTA-UHFFFAOYSA-N
XLogP2.32
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 54510556) is 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(C(C)=O)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is YIUNWZCYCKYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-6-24-19-18(20(27)25(7-2)21(24)28)23(4)17(22-19)11-9-14-8-10-15(13(3)26)16(12-14)29-5/h8-12H,6-7H2,1-5H3.
What are the key properties of 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 396.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 54510556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).