1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione

C13H21N5O2 — CID 82466472

IUPAC1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
SMILESCCn1c(C)nc2c1c(=O)n(CC(C)(C)N)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-6-17-8(2)15-10-9(17)11(19)18(7-13(3,4)14)12(20)16(10)5/h6-7,14H2,1-5H3
InChIKeyADEMNEGQABQCJZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.04
Rot. Bonds3

About 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione

1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione (PubChem CID 82466472) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
PubChem CID82466472
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
SMILESCCn1c(C)nc2c1c(=O)n(CC(C)(C)N)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-6-17-8(2)15-10-9(17)11(19)18(7-13(3,4)14)12(20)16(10)5/h6-7,14H2,1-5H3
InChIKeyADEMNEGQABQCJZ-UHFFFAOYSA-N
XLogP-0.04
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
CID 51058636
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-(1-aminopropan-2-yl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466471
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
7-(2-amino-2-methylpropyl)-1,3-dimethyl-8-propan-2-ylpurine-2,6-dione
CID 82465736
7-ethyl-3,8-dimethyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466474
2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
CID 51058625
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione?
The IUPAC name of 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione (CID 82466472) is 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione is CCn1c(C)nc2c1c(=O)n(CC(C)(C)N)c(=O)n2C.
What is the InChIKey of 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione?
The InChIKey is ADEMNEGQABQCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-17-8(2)15-10-9(17)11(19)18(7-13(3,4)14)12(20)16(10)5/h6-7,14H2,1-5H3.
What are the key properties of 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione?
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione is sourced from PubChem (CID 82466472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).