8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione

C12H19N5O2 — CID 163663150

IUPAC8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
SMILESCCCN1C(=O)C2N=C(N(C)C)N=C2N(CC)C1=O
InChIInChI=1S/C12H19N5O2/c1-5-7-17-10(18)8-9(16(6-2)12(17)19)14-11(13-8)15(3)4/h8H,5-7H2,1-4H3
InChIKeyIWCNIVZDTUTKJA-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.38
Rot. Bonds3

About 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione

8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione (PubChem CID 163663150) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
PubChem CID163663150
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
SMILESCCCN1C(=O)C2N=C(N(C)C)N=C2N(CC)C1=O
InChIInChI=1S/C12H19N5O2/c1-5-7-17-10(18)8-9(16(6-2)12(17)19)14-11(13-8)15(3)4/h8H,5-7H2,1-4H3
InChIKeyIWCNIVZDTUTKJA-UHFFFAOYSA-N
XLogP0.38
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
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
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
3-Isobutyl-5-methylxanthine
CID 129777890
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 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione?
The IUPAC name of 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione (CID 163663150) is 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione is CCCN1C(=O)C2N=C(N(C)C)N=C2N(CC)C1=O.
What is the InChIKey of 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione?
The InChIKey is IWCNIVZDTUTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-5-7-17-10(18)8-9(16(6-2)12(17)19)14-11(13-8)15(3)4/h8H,5-7H2,1-4H3.
What are the key properties of 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione?
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione is sourced from PubChem (CID 163663150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).