1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione

C11H12N6O2 — CID 175188043

IUPAC1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3ccn[nH]3)n2C)n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-15-7-9(13-8(15)6-4-5-12-14-6)16(2)11(19)17(3)10(7)18/h4-5H,1-3H3,(H,12,14)
InChIKeyQMRGXJGLVABNBT-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.64
Rot. Bonds1

About 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione

1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione (PubChem CID 175188043) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
PubChem CID175188043
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3ccn[nH]3)n2C)n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-15-7-9(13-8(15)6-4-5-12-14-6)16(2)11(19)17(3)10(7)18/h4-5H,1-3H3,(H,12,14)
InChIKeyQMRGXJGLVABNBT-UHFFFAOYSA-N
XLogP-0.64
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione
CID 11107684
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
13,15-dimethyl-1,3,9,11,13,15-hexazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-8,14,16-trione
CID 135513699
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one
CID 169212501
1,3-dimethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 51109198
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione (CID 175188043) is 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(-c3ccn[nH]3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione?
The InChIKey is QMRGXJGLVABNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-15-7-9(13-8(15)6-4-5-12-14-6)16(2)11(19)17(3)10(7)18/h4-5H,1-3H3,(H,12,14).
What are the key properties of 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione?
1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione has a molecular weight of 260.26 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione is sourced from PubChem (CID 175188043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).