7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C13H22N5O2+ — CID 74441112

IUPAC7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9-10H,5-8H2,1-4H3/q+1
InChIKeyFHBVZEHALMPXSA-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.33
Rot. Bonds5

About 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74441112) has the molecular formula C13H22N5O2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74441112
Molecular FormulaC13H22N5O2+
Molecular Weight280.35 g/mol
Exact Mass280.18
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9-10H,5-8H2,1-4H3/q+1
InChIKeyFHBVZEHALMPXSA-UHFFFAOYSA-N
XLogP-0.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1,3-Dimethyl-7-(2,2,2-trifluoroethyl)-4,5-dihydropurine-2,6-dione
CID 124086900
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,5-Trimethylxanthine
CID 132276782

Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74441112) is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCN(CC)CC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FHBVZEHALMPXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9-10H,5-8H2,1-4H3/q+1.
What are the key properties of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of -0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74441112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).