3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

C23H26N4O2S — CID 78212935

IUPAC3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(CSC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16-10-12-18(13-11-16)15-30-23-24-20-19(21(28)25-22(29)26(20)2)27(23)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,25,28,29)
InChIKeyCONNBFHVOSXLNH-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.41
Rot. Bonds6

About 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78212935) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID78212935
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(CSC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16-10-12-18(13-11-16)15-30-23-24-20-19(21(28)25-22(29)26(20)2)27(23)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,25,28,29)
InChIKeyCONNBFHVOSXLNH-UHFFFAOYSA-N
XLogP3.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74806738
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (CID 78212935) is 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is Cc1ccc(CSC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is CONNBFHVOSXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-10-12-18(13-11-16)15-30-23-24-20-19(21(28)25-22(29)26(20)2)27(23)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,25,28,29).
What are the key properties of 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 422.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).