7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione

C12H16N4O2 — CID 134381897

IUPAC7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2C2CC2)n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-7(2)16-11(17)9-10(14(3)12(16)18)13-6-15(9)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyUEONHWYFMOLHGC-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.81
Rot. Bonds2

About 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione

7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione (PubChem CID 134381897) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione
PubChem CID134381897
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2C2CC2)n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-7(2)16-11(17)9-10(14(3)12(16)18)13-6-15(9)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyUEONHWYFMOLHGC-UHFFFAOYSA-N
XLogP0.81
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione
CID 97085141
1,3-dimethyl-7-[(3R)-2-oxooxolan-3-yl]purine-2,6-dione
CID 40656548
7-(1-aminopropan-2-yl)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82465688
(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide
CID 25358585
7-(1,4-dihydroxy-6-bicyclo[3.1.0]hexanyl)-1,3-dimethylpurine-2,6-dione
CID 141225047
1,3,7-trimethylpurine-2,6-dione
CID 131953138
3-methyl-7-piperidin-4-ylpurine-2,6-dione
CID 82465471
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
1-methyl-3-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 146615670
2-[(3R,4R)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110146271
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671
1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 21187322

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione (CID 134381897) is 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)c2c(ncn2C2CC2)n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione?
The InChIKey is UEONHWYFMOLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)16-11(17)9-10(14(3)12(16)18)13-6-15(9)8-4-5-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione?
7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-3-methyl-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 134381897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).