5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione

C10H14N4O2 — CID 57116415

IUPAC5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CN1C(=O)NC2=NC=NC2(C)C1=O
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8(15)10(3)7(11-5-12-10)13-9(14)16/h5-6H,4H2,1-3H3,(H,11,12,13,16)
InChIKeyVMMODRQGRFVJJJ-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.39
Rot. Bonds2

About 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione

5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione (PubChem CID 57116415) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione
PubChem CID57116415
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CN1C(=O)NC2=NC=NC2(C)C1=O
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8(15)10(3)7(11-5-12-10)13-9(14)16/h5-6H,4H2,1-3H3,(H,11,12,13,16)
InChIKeyVMMODRQGRFVJJJ-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

1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1-Isobutyl-4-methylxanthine
CID 129718356
5-Isobutyl-3-methyl-xanthine
CID 129723486
Dimethylpropylxanthine
CID 129735825
3-Isobutyl-5-methylxanthine
CID 129777890
1,3,5-Trimethylxanthine
CID 132276782
1,5-Dimethylxanthine
CID 150760661
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
5-Amino-1,3-dimethylpurine-2,6-dione
CID 18504546

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione?
The IUPAC name of 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione (CID 57116415) is 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione.
What is the SMILES notation for 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione?
The canonical SMILES for 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione is CC(C)CN1C(=O)NC2=NC=NC2(C)C1=O.
What is the InChIKey of 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione?
The InChIKey is VMMODRQGRFVJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6(2)4-14-8(15)10(3)7(11-5-12-10)13-9(14)16/h5-6H,4H2,1-3H3,(H,11,12,13,16).
What are the key properties of 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione?
5-methyl-1-(2-methylpropyl)-3H-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 5-methyl-1-(2-methylpropyl)-3H-purine-2,6-dione is sourced from PubChem (CID 57116415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).