1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione

C13H21N5O2 — CID 82466610

IUPAC1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CCN)c(=O)c2c1ncn2CC
InChIInChI=1S/C13H21N5O2/c1-3-5-7-17-11-10(16(4-2)9-15-11)12(19)18(8-6-14)13(17)20/h9H,3-8,14H2,1-2H3
InChIKeyXQIUFXCQTFWVBH-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.14
Rot. Bonds6

About 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione

1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione (PubChem CID 82466610) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
PubChem CID82466610
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CCN)c(=O)c2c1ncn2CC
InChIInChI=1S/C13H21N5O2/c1-3-5-7-17-11-10(16(4-2)9-15-11)12(19)18(8-6-14)13(17)20/h9H,3-8,14H2,1-2H3
InChIKeyXQIUFXCQTFWVBH-UHFFFAOYSA-N
XLogP0.14
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(2-amino-2-methylpropyl)-1,3-diethylpurine-2,6-dione
CID 82465662
1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
CID 82466462
1-(1-aminopropan-2-yl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82466646
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione?
The IUPAC name of 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione (CID 82466610) is 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione is CCCCn1c(=O)n(CCN)c(=O)c2c1ncn2CC.
What is the InChIKey of 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione?
The InChIKey is XQIUFXCQTFWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-5-7-17-11-10(16(4-2)9-15-11)12(19)18(8-6-14)13(17)20/h9H,3-8,14H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione?
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione is sourced from PubChem (CID 82466610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).