8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C15H20N6O2 — CID 648642

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1
InChIInChI=1S/C15H20N6O2/c1-8(2)7-20-11-12(19(5)15(23)17-13(11)22)16-14(20)21-10(4)6-9(3)18-21/h6,8H,7H2,1-5H3,(H,17,22,23)
InChIKeyAKRBXTWYNSOPTG-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.88
Rot. Bonds3

About 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 648642) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID648642
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1
InChIInChI=1S/C15H20N6O2/c1-8(2)7-20-11-12(19(5)15(23)17-13(11)22)16-14(20)21-10(4)6-9(3)18-21/h6,8H,7H2,1-5H3,(H,17,22,23)
InChIKeyAKRBXTWYNSOPTG-UHFFFAOYSA-N
XLogP0.88
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
CID 42476399
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 16854926
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4870237
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41426611
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6492169
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 648642) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is AKRBXTWYNSOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-8(2)7-20-11-12(19(5)15(23)17-13(11)22)16-14(20)21-10(4)6-9(3)18-21/h6,8H,7H2,1-5H3,(H,17,22,23).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 316.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 648642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).