3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C13H16N6O2 — CID 16855765

IUPAC3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)c(C)c1C
InChIInChI=1S/C13H16N6O2/c1-6-7(2)16-19(8(6)3)12-14-10-9(17(12)4)11(20)15-13(21)18(10)5/h1-5H3,(H,15,20,21)
InChIKeyTWANOKXPLZDJFH-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.07
Rot. Bonds1

About 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855765) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855765
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)c(C)c1C
InChIInChI=1S/C13H16N6O2/c1-6-7(2)16-19(8(6)3)12-14-10-9(17(12)4)11(20)15-13(21)18(10)5/h1-5H3,(H,15,20,21)
InChIKeyTWANOKXPLZDJFH-UHFFFAOYSA-N
XLogP0.07
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
CID 47370801
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 648642
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
3,7-dimethyl-8-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purine-2,6-dione
CID 95313494

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855765) is 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)c(C)c1C.
What is the InChIKey of 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is TWANOKXPLZDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-6-7(2)16-19(8(6)3)12-14-10-9(17(12)4)11(20)15-13(21)18(10)5/h1-5H3,(H,15,20,21).
What are the key properties of 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 288.31 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).