8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione

C18H24N6O2 — CID 16855027

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
SMILESC=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C(C)C)n(C)c1=O
InChIInChI=1S/C18H24N6O2/c1-10(2)9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)11(3)4)24-13(6)8-12(5)20-24/h8,11H,1,9H2,2-7H3
InChIKeyPDXPACUOZMDWPC-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.86
Rot. Bonds4

About 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione (PubChem CID 16855027) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
PubChem CID16855027
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
SMILESC=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C(C)C)n(C)c1=O
InChIInChI=1S/C18H24N6O2/c1-10(2)9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)11(3)4)24-13(6)8-12(5)20-24/h8,11H,1,9H2,2-7H3
InChIKeyPDXPACUOZMDWPC-UHFFFAOYSA-N
XLogP1.86
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
methyl 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-1-yl]acetate
CID 42476502
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 16854926
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16855444
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16855410
6-(2,5-dimethylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589942

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione (CID 16855027) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione is C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C(C)C)n(C)c1=O.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione?
The InChIKey is PDXPACUOZMDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-10(2)9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)11(3)4)24-13(6)8-12(5)20-24/h8,11H,1,9H2,2-7H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione has a molecular weight of 356.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 16855027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).