3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione

C13H21N5O2 — CID 82464795

IUPAC3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2c1nc(NC)n2CC
InChIInChI=1S/C13H21N5O2/c1-5-7-8-18-10-9(11(19)16(4)13(18)20)17(6-2)12(14-3)15-10/h5-8H2,1-4H3,(H,14,15)
InChIKeyJEPCLAWPECTKCW-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.76
Rot. Bonds5

About 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione

3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione (PubChem CID 82464795) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
PubChem CID82464795
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2c1nc(NC)n2CC
InChIInChI=1S/C13H21N5O2/c1-5-7-8-18-10-9(11(19)16(4)13(18)20)17(6-2)12(14-3)15-10/h5-8H2,1-4H3,(H,14,15)
InChIKeyJEPCLAWPECTKCW-UHFFFAOYSA-N
XLogP0.76
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
CID 82464966
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione (CID 82464795) is 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione is CCCCn1c(=O)n(C)c(=O)c2c1nc(NC)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione?
The InChIKey is JEPCLAWPECTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-7-8-18-10-9(11(19)16(4)13(18)20)17(6-2)12(14-3)15-10/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione?
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione is sourced from PubChem (CID 82464795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).