3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione

C24H30N6O2S — CID 16565288

IUPAC3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nccn1-c1ccccc1C(C)C)n2CC
InChIInChI=1S/C24H30N6O2S/c1-5-7-13-30-21-20(22(31)27-23(30)32)28(6-2)19(26-21)15-33-24-25-12-14-29(24)18-11-9-8-10-17(18)16(3)4/h8-12,14,16H,5-7,13,15H2,1-4H3,(H,27,31,32)
InChIKeyVUJLEXGKTHEWIU-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.31
Rot. Bonds9

About 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 16565288) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID16565288
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nccn1-c1ccccc1C(C)C)n2CC
InChIInChI=1S/C24H30N6O2S/c1-5-7-13-30-21-20(22(31)27-23(30)32)28(6-2)19(26-21)15-33-24-25-12-14-29(24)18-11-9-8-10-17(18)16(3)4/h8-12,14,16H,5-7,13,15H2,1-4H3,(H,27,31,32)
InChIKeyVUJLEXGKTHEWIU-UHFFFAOYSA-N
XLogP4.31
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 166695479
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
2-[4-oxo-2-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetamide
CID 24606157
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-butyl-7-methyl-8-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55400184

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione (CID 16565288) is 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nccn1-c1ccccc1C(C)C)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is VUJLEXGKTHEWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-5-7-13-30-21-20(22(31)27-23(30)32)28(6-2)19(26-21)15-33-24-25-12-14-29(24)18-11-9-8-10-17(18)16(3)4/h8-12,14,16H,5-7,13,15H2,1-4H3,(H,27,31,32).
What are the key properties of 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 466.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 16565288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).