1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione

C13H21N5O2 — CID 82464565

IUPAC1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(CC)c(=O)n2C(C)C)n1C
InChIInChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(16(12)5)11(19)17(7-2)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyYJGCCJVSIDHJSG-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.93
Rot. Bonds4

About 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione

1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione (PubChem CID 82464565) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
PubChem CID82464565
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(CC)c(=O)n2C(C)C)n1C
InChIInChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(16(12)5)11(19)17(7-2)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyYJGCCJVSIDHJSG-UHFFFAOYSA-N
XLogP0.93
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
3-butan-2-yl-1,7-diethyl-8-(ethylamino)purine-2,6-dione
CID 82464902
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855
1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
7-(2-aminoethyl)-1,8-diethyl-3-propan-2-ylpurine-2,6-dione
CID 82466091
1-ethyl-7-methyl-3-propan-2-yl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464563
8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557
1-(2-aminoethyl)-7-ethyl-3-propan-2-yl-8-propylpurine-2,6-dione
CID 82466583
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione (CID 82464565) is 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione is CCNc1nc2c(c(=O)n(CC)c(=O)n2C(C)C)n1C.
What is the InChIKey of 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione?
The InChIKey is YJGCCJVSIDHJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(16(12)5)11(19)17(7-2)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione?
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).