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

C17H22N6O2 — CID 71695883

IUPAC8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cn(C)nc3C)n2C)n(CC)c1=O
InChIInChI=1S/C17H22N6O2/c1-6-22-15-14(16(24)23(7-2)17(22)25)21(5)13(18-15)9-8-12-10-20(4)19-11(12)3/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyREBPNIDGSCEANY-CMDGGOBGSA-N
MW342.40 g/mol
LogP1.15
Rot. Bonds4

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

8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 71695883) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID71695883
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cn(C)nc3C)n2C)n(CC)c1=O
InChIInChI=1S/C17H22N6O2/c1-6-22-15-14(16(24)23(7-2)17(22)25)21(5)13(18-15)9-8-12-10-20(4)19-11(12)3/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyREBPNIDGSCEANY-CMDGGOBGSA-N
XLogP1.15
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 135704743
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074168
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074134
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 146071442
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
CID 21460362
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
CID 54536317

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 71695883) is 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cn(C)nc3C)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is REBPNIDGSCEANY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-6-22-15-14(16(24)23(7-2)17(22)25)21(5)13(18-15)9-8-12-10-20(4)19-11(12)3/h8-10H,6-7H2,1-5H3/b9-8+.
What are the key properties of 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 71695883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).