1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione

C12H19N5O2 — CID 82464413

IUPAC1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2CC)n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-5-16-8(7-13-3)14-10-9(16)11(18)17(6-2)12(19)15(10)4/h13H,5-7H2,1-4H3
InChIKeyZIAJNRNKZIHHAW-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.34
Rot. Bonds4

About 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione

1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione (PubChem CID 82464413) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
PubChem CID82464413
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2CC)n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-5-16-8(7-13-3)14-10-9(16)11(18)17(6-2)12(19)15(10)4/h13H,5-7H2,1-4H3
InChIKeyZIAJNRNKZIHHAW-UHFFFAOYSA-N
XLogP-0.34
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
CID 82466508
7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 59997015
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The IUPAC name of 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione (CID 82464413) is 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione.
What is the SMILES notation for 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The canonical SMILES for 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(CNC)n2CC)n(C)c1=O.
What is the InChIKey of 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The InChIKey is ZIAJNRNKZIHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-5-16-8(7-13-3)14-10-9(16)11(18)17(6-2)12(19)15(10)4/h13H,5-7H2,1-4H3.
What are the key properties of 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione is sourced from PubChem (CID 82464413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).