1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione

C20H24N4O3 — CID 135704743

IUPAC1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(O)c(C)c3C)n2C)n(CC)c1=O
InChIInChI=1S/C20H24N4O3/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(5)16(21-18)11-9-14-8-10-15(25)13(4)12(14)3/h8-11,25H,6-7H2,1-5H3/b11-9+
InChIKeyMUILGNFYYXAQPC-PKNBQFBNSA-N
MW368.44 g/mol
LogP2.43
Rot. Bonds4

About 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 135704743) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID135704743
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(O)c(C)c3C)n2C)n(CC)c1=O
InChIInChI=1S/C20H24N4O3/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(5)16(21-18)11-9-14-8-10-15(25)13(4)12(14)3/h8-11,25H,6-7H2,1-5H3/b11-9+
InChIKeyMUILGNFYYXAQPC-PKNBQFBNSA-N
XLogP2.43
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 71695883
8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 146071442
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
CID 21460362
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
CID 54536317
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074168
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione (CID 135704743) is 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(O)c(C)c3C)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is MUILGNFYYXAQPC-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(5)16(21-18)11-9-14-8-10-15(25)13(4)12(14)3/h8-11,25H,6-7H2,1-5H3/b11-9+.
What are the key properties of 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 135704743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).