2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide

C12H20N6O3 — CID 74526070

IUPAC2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N6O3/c1-15(2)7(19)6-18-8-9(13-11(18)16(3)4)17(5)12(21)14-10(8)20/h8-9H,6H2,1-5H3,(H,14,20,21)
InChIKeyJTZWCNCGNQJWFP-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.82
Rot. Bonds2

About 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide

2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide (PubChem CID 74526070) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide
PubChem CID74526070
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H20N6O3/c1-15(2)7(19)6-18-8-9(13-11(18)16(3)4)17(5)12(21)14-10(8)20/h8-9H,6H2,1-5H3,(H,14,20,21)
InChIKeyJTZWCNCGNQJWFP-UHFFFAOYSA-N
XLogP-1.82
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
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
5-Methylxanthine
CID 129720323
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-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,5-Dimethylxanthine
CID 150760661

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide (CID 74526070) is 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide?
The InChIKey is JTZWCNCGNQJWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-15(2)7(19)6-18-8-9(13-11(18)16(3)4)17(5)12(21)14-10(8)20/h8-9H,6H2,1-5H3,(H,14,20,21).
What are the key properties of 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide?
2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide has a molecular weight of 296.33 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 74526070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).