1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

C21H26N6O3 — CID 26797055

IUPAC1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cccc(N2CCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1C
InChIInChI=1S/C21H26N6O3/c1-14-6-5-7-16(15(14)2)25-8-10-26(11-9-25)17(28)12-27-20(29)18-19(22-13-23(18)3)24(4)21(27)30/h5-7,13H,8-12H2,1-4H3
InChIKeyGAKLKUYXFPBRDM-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.40
Rot. Bonds3

About 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 26797055) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID26797055
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cccc(N2CCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1C
InChIInChI=1S/C21H26N6O3/c1-14-6-5-7-16(15(14)2)25-8-10-26(11-9-25)17(28)12-27-20(29)18-19(22-13-23(18)3)24(4)21(27)30/h5-7,13H,8-12H2,1-4H3
InChIKeyGAKLKUYXFPBRDM-UHFFFAOYSA-N
XLogP0.40
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112
3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
CID 15571867
3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 155552199
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
CID 38295649
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27873849
8-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553372
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556281
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (CID 26797055) is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is Cc1cccc(N2CCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1C.
What is the InChIKey of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GAKLKUYXFPBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-6-5-7-16(15(14)2)25-8-10-26(11-9-25)17(28)12-27-20(29)18-19(22-13-23(18)3)24(4)21(27)30/h5-7,13H,8-12H2,1-4H3.
What are the key properties of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 410.48 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 26797055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).