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

C13H22ClN5O2 — CID 28328

IUPAC7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C13H21N5O2.ClH/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;1H
InChIKeyWZNIVRAEOQQUIB-UHFFFAOYSA-N
MW315.81 g/mol
LogP0.20
Rot. Bonds5

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

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 28328) has the molecular formula C13H22ClN5O2 and a molecular weight of 315.81 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID28328
Molecular FormulaC13H22ClN5O2
Molecular Weight315.81 g/mol
Exact Mass315.15
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C13H21N5O2.ClH/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;1H
InChIKeyWZNIVRAEOQQUIB-UHFFFAOYSA-N
XLogP0.20
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3053689
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
CID 3040789
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074

Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 28328) is 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl.
What is the InChIKey of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is WZNIVRAEOQQUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2.ClH/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;1H.
What are the key properties of 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 315.81 g/mol, XLogP of 0.20, 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;hydrochloride is sourced from PubChem (CID 28328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).