1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione

C13H21N5O2 — CID 82464569

IUPAC1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2C)n(C(C)C)c1=O
InChIInChI=1S/C13H21N5O2/c1-6-17-12(19)10-11(18(8(2)3)13(17)20)15-9(7-14-4)16(10)5/h8,14H,6-7H2,1-5H3
InChIKeyJIPDQRGEXHCAMV-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.22
Rot. Bonds4

About 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione

1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 82464569) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID82464569
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CNC)n2C)n(C(C)C)c1=O
InChIInChI=1S/C13H21N5O2/c1-6-17-12(19)10-11(18(8(2)3)13(17)20)15-9(7-14-4)16(10)5/h8,14H,6-7H2,1-5H3
InChIKeyJIPDQRGEXHCAMV-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
7-(2-aminoethyl)-1,8-diethyl-3-propan-2-ylpurine-2,6-dione
CID 82466091
1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82466335
1-(2-aminoethyl)-7-ethyl-3-propan-2-yl-8-propylpurine-2,6-dione
CID 82466583
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
CID 82464524
1-ethyl-7-methyl-3-propan-2-yl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464563
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione (CID 82464569) is 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione is CCn1c(=O)c2c(nc(CNC)n2C)n(C(C)C)c1=O.
What is the InChIKey of 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is JIPDQRGEXHCAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-17-12(19)10-11(18(8(2)3)13(17)20)15-9(7-14-4)16(10)5/h8,14H,6-7H2,1-5H3.
What are the key properties of 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione?
1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82464569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).