3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione

C13H21N5O2 — CID 82464855

IUPAC3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C(C)CC)n1C
InChIInChI=1S/C13H21N5O2/c1-6-8(3)18-10-9(11(19)17(5)13(18)20)16(4)12(15-10)14-7-2/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyQKRRDYDJJDVQLJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.84
Rot. Bonds4

About 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione

3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione (PubChem CID 82464855) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
PubChem CID82464855
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C(C)CC)n1C
InChIInChI=1S/C13H21N5O2/c1-6-8(3)18-10-9(11(19)17(5)13(18)20)16(4)12(15-10)14-7-2/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyQKRRDYDJJDVQLJ-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
3-butan-2-yl-1,7-diethyl-8-(ethylamino)purine-2,6-dione
CID 82464902
8-amino-3-butan-2-yl-1,7-dimethylpurine-2,6-dione
CID 82464848
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557
3-cyclohexyl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82465217
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione
CID 82464265
3-butan-2-yl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464271
1-(2-aminoethyl)-3-butan-2-yl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466394

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione?
The IUPAC name of 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione (CID 82464855) is 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione?
The canonical SMILES for 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione is CCNc1nc2c(c(=O)n(C)c(=O)n2C(C)CC)n1C.
What is the InChIKey of 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione?
The InChIKey is QKRRDYDJJDVQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-8(3)18-10-9(11(19)17(5)13(18)20)16(4)12(15-10)14-7-2/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione?
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 82464855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).