3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione

C14H18N4O2 — CID 171369866

IUPAC3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione
SMILESCCN1CNC2C1C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9H2,1H3,(H,16,19,20)
InChIKeyOKDWBOMQDLZRHZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.32
Rot. Bonds3

About 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione

3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione (PubChem CID 171369866) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione
PubChem CID171369866
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione
SMILESCCN1CNC2C1C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9H2,1H3,(H,16,19,20)
InChIKeyOKDWBOMQDLZRHZ-UHFFFAOYSA-N
XLogP0.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-benzyl-5-phenylimidazolidine-2,4-dione
CID 28819549
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 73376092
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
4-benzyl-1-ethylpiperazine-2-carbaldehyde
CID 174607288
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
3-benzyl-2,5,5-trimethylimidazolidin-4-one
CID 83706003
(6R)-7-benzyl-6-methyl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 58542438
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 99646895
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925767

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione (CID 171369866) is 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione is CCN1CNC2C1C(=O)NC(=O)N2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The InChIKey is OKDWBOMQDLZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9H2,1H3,(H,16,19,20).
What are the key properties of 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione?
3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione has a molecular weight of 274.32 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-4,5,8,9-tetrahydropurine-2,6-dione is sourced from PubChem (CID 171369866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).