4-methyl-3-(2-methylpropyl)purine-2,6-dione

C10H14N4O2 — CID 152767162

IUPAC4-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)CN1C(=O)NC(=O)C2=NC=NC21C
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-9(16)13-8(15)7-10(14,3)12-5-11-7/h5-6H,4H2,1-3H3,(H,13,15,16)
InChIKeyJAVPPBFHGJBZOM-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.39
Rot. Bonds2

About 4-methyl-3-(2-methylpropyl)purine-2,6-dione

4-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 152767162) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID152767162
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)CN1C(=O)NC(=O)C2=NC=NC21C
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-9(16)13-8(15)7-10(14,3)12-5-11-7/h5-6H,4H2,1-3H3,(H,13,15,16)
InChIKeyJAVPPBFHGJBZOM-UHFFFAOYSA-N
XLogP0.39
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Trimethyluric acid
CID 89514338
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
1.3.4-Trimethylxanthin
CID 89710147
Triathyl-Harnsaure
CID 129628221
Dimethylpropargylxanthine
CID 129675655
1-Isobutyl-4-methylxanthine
CID 129718356
Dimethylpropylxanthine
CID 129735825
3-Isobutyl-5-methylxanthine
CID 129777890
1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
CID 18926213
5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione
CID 57116415
8-Methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 67731388
8-Amino-1,3-dicyclopropyl-4-methylpurine-2,6-dione
CID 69964634

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 4-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 152767162) is 4-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 4-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 4-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)CN1C(=O)NC(=O)C2=NC=NC21C.
What is the InChIKey of 4-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is JAVPPBFHGJBZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6(2)4-14-9(16)13-8(15)7-10(14,3)12-5-11-7/h5-6H,4H2,1-3H3,(H,13,15,16).
What are the key properties of 4-methyl-3-(2-methylpropyl)purine-2,6-dione?
4-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 152767162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).