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

C13H16N6O2 — CID 24828056

IUPAC3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIInChI=1S/C13H16N6O2/c1-7(2)6-19-12(20)9-11(18(3)13(19)21)17-10(16-9)8-4-14-15-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIQNAJKFHWYEYQY-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.47
Rot. Bonds3

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

3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (PubChem CID 24828056) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
PubChem CID24828056
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIInChI=1S/C13H16N6O2/c1-7(2)6-19-12(20)9-11(18(3)13(19)21)17-10(16-9)8-4-14-15-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIQNAJKFHWYEYQY-UHFFFAOYSA-N
XLogP0.47
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (CID 24828056) is 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The InChIKey is IQNAJKFHWYEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-7(2)6-19-12(20)9-11(18(3)13(19)21)17-10(16-9)8-4-14-15-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione has a molecular weight of 288.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 24828056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).