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

C22H23FN4O2S — CID 78218188

IUPAC8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCc1ccc(F)cc1)N2CCCc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-6-3-2-4-7-15)22(24-19)30-14-16-9-11-17(23)12-10-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,25,28,29)
InChIKeySBELAYBGKNGAOB-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.24
Rot. Bonds6

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

8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78218188) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID78218188
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCc1ccc(F)cc1)N2CCCc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-6-3-2-4-7-15)22(24-19)30-14-16-9-11-17(23)12-10-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,25,28,29)
InChIKeySBELAYBGKNGAOB-UHFFFAOYSA-N
XLogP3.24
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
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
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
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
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74806738

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (CID 78218188) is 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(SCc1ccc(F)cc1)N2CCCc1ccccc1.
What is the InChIKey of 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is SBELAYBGKNGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-6-3-2-4-7-15)22(24-19)30-14-16-9-11-17(23)12-10-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,25,28,29).
What are the key properties of 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78218188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).