8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione

C13H21N5O2 — CID 16805287

IUPAC8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyFFIQBUIDOCWWIM-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.66
Rot. Bonds4

About 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione

8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 16805287) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID16805287
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyFFIQBUIDOCWWIM-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612

Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 16805287) is 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione is CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC.
What is the InChIKey of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is FFIQBUIDOCWWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).