7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

C13H21N5O2 — CID 28329

IUPAC7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
InChIKeyAWKLBIOQCIORSB-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.22
Rot. Bonds5

About 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 28329) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID28329
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
InChIKeyAWKLBIOQCIORSB-UHFFFAOYSA-N
XLogP-0.22
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Paraxanthine
CID 4687
Propentofylline
CID 4938
1-Methylxanthine
CID 80220
Enprofylline
CID 1676
Doxofylline
CID 50942

Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione (CID 28329) is 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is AWKLBIOQCIORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3.
What are the key properties of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 28329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).