7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione

C16H27N5O3S — CID 78296134

IUPAC7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCCN2CCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O3S/c1-19-13-12(14(22)18-15(19)23)21(8-10-24-2)16(17-13)25-11-9-20-6-4-3-5-7-20/h12-13H,3-11H2,1-2H3,(H,18,22,23)
InChIKeyHXRPWURDPMUKGS-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.40
Rot. Bonds6

About 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione

7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78296134) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78296134
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCCN2CCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O3S/c1-19-13-12(14(22)18-15(19)23)21(8-10-24-2)16(17-13)25-11-9-20-6-4-3-5-7-20/h12-13H,3-11H2,1-2H3,(H,18,22,23)
InChIKeyHXRPWURDPMUKGS-UHFFFAOYSA-N
XLogP0.40
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999169
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78212873
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 78304634
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
7-(2-methoxyethyl)-3-methyl-8-(naphthalen-1-ylmethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78375153
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78296134) is 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione is COCCN1C(SCCN2CCCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is HXRPWURDPMUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-19-13-12(14(22)18-15(19)23)21(8-10-24-2)16(17-13)25-11-9-20-6-4-3-5-7-20/h12-13H,3-11H2,1-2H3,(H,18,22,23).
What are the key properties of 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 369.49 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78296134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).