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

C13H21N5O3 — CID 82465054

IUPAC1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2C)n(CCOC)c1=O
InChIInChI=1S/C13H21N5O3/c1-5-17-12(19)10-11(15-9(8-14-2)16(10)3)18(13(17)20)6-7-21-4/h14H,5-8H2,1-4H3
InChIKeyNADXAPJSBMJBSF-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.72
Rot. Bonds6

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

1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione (PubChem CID 82465054) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
PubChem CID82465054
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2C)n(CCOC)c1=O
InChIInChI=1S/C13H21N5O3/c1-5-17-12(19)10-11(15-9(8-14-2)16(10)3)18(13(17)20)6-7-21-4/h14H,5-8H2,1-4H3
InChIKeyNADXAPJSBMJBSF-UHFFFAOYSA-N
XLogP-0.72
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82465130
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
9-(2-methoxyethyl)-1,3-dimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463817
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione
CID 122191021
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione (CID 82465054) is 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(CNC)n2C)n(CCOC)c1=O.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione?
The InChIKey is NADXAPJSBMJBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-5-17-12(19)10-11(15-9(8-14-2)16(10)3)18(13(17)20)6-7-21-4/h14H,5-8H2,1-4H3.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione?
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione has a molecular weight of 295.34 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione is sourced from PubChem (CID 82465054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).