2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium

C13H23N6O2+ — CID 3620443

IUPAC2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
SMILESCCn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-6-19-9-10(15-12(19)14-7-8-16(2)3)17(4)13(21)18(5)11(9)20/h6-8H2,1-5H3,(H,14,15)/p+1
InChIKeySMDZEGUFCXJCLD-UHFFFAOYSA-O
MW295.37 g/mol
LogP-1.99
Rot. Bonds5

About 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium

2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium (PubChem CID 3620443) has the molecular formula C13H23N6O2+ and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
PubChem CID3620443
Molecular FormulaC13H23N6O2+
Molecular Weight295.37 g/mol
Exact Mass295.19
IUPAC Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
SMILESCCn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-6-19-9-10(15-12(19)14-7-8-16(2)3)17(4)13(21)18(5)11(9)20/h6-8H2,1-5H3,(H,14,15)/p+1
InChIKeySMDZEGUFCXJCLD-UHFFFAOYSA-O
XLogP-1.99
TPSA78.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
CID 663453
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium (CID 3620443) is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium is CCn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium?
The InChIKey is SMDZEGUFCXJCLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N6O2/c1-6-19-9-10(15-12(19)14-7-8-16(2)3)17(4)13(21)18(5)11(9)20/h6-8H2,1-5H3,(H,14,15)/p+1.
What are the key properties of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium?
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium has a molecular weight of 295.37 g/mol, XLogP of -1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 3620443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).