7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride

C9H14ClN5O2 — CID 2965224

IUPAC7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCN)n(C)c1=O
InChIInChI=1S/C9H13N5O2.ClH/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7;/h5H,3-4,10H2,1-2H3;1H
InChIKeyPOOHRJCIRTYEQE-UHFFFAOYSA-N
MW259.70 g/mol
LogP-1.19
Rot. Bonds2

About 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride

7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 2965224) has the molecular formula C9H14ClN5O2 and a molecular weight of 259.70 g/mol. Its IUPAC name is 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID2965224
Molecular FormulaC9H14ClN5O2
Molecular Weight259.70 g/mol
Exact Mass259.08
IUPAC Name7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCN)n(C)c1=O
InChIInChI=1S/C9H13N5O2.ClH/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7;/h5H,3-4,10H2,1-2H3;1H
InChIKeyPOOHRJCIRTYEQE-UHFFFAOYSA-N
XLogP-1.19
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 120771351

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 2965224) is 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCN)n(C)c1=O.
What is the InChIKey of 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is POOHRJCIRTYEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2.ClH/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7;/h5H,3-4,10H2,1-2H3;1H.
What are the key properties of 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 259.70 g/mol, XLogP of -1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 2965224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).