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

C12H14N6O2 — CID 115925707

IUPAC3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
SMILESCc1nn(C)c(C)c1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H14N6O2/c1-5-7(6(2)18(4)16-5)9-13-8-10(14-9)17(3)12(20)15-11(8)19/h1-4H3,(H,13,14)(H,15,19,20)
InChIKeyJUHDZEZNJXQFHB-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.03
Rot. Bonds1

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

3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione (PubChem CID 115925707) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
PubChem CID115925707
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
SMILESCc1nn(C)c(C)c1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H14N6O2/c1-5-7(6(2)18(4)16-5)9-13-8-10(14-9)17(3)12(20)15-11(8)19/h1-4H3,(H,13,14)(H,15,19,20)
InChIKeyJUHDZEZNJXQFHB-UHFFFAOYSA-N
XLogP-0.03
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
CID 107963375
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
CID 103222502
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-(2-methoxy-3-pyridinyl)-3-methyl-7H-purine-2,6-dione
CID 115925725

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione (CID 115925707) is 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione is Cc1nn(C)c(C)c1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione?
The InChIKey is JUHDZEZNJXQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-5-7(6(2)18(4)16-5)9-13-8-10(14-9)17(3)12(20)15-11(8)19/h1-4H3,(H,13,14)(H,15,19,20).
What are the key properties of 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione?
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione has a molecular weight of 274.28 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 115925707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).