8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

C22H23FN4O2S — CID 74526103

IUPAC8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(CN2C(=O)C3C(N=C(SCc4ccc(F)cc4)N3C)N(C)C2=O)cc1
InChIInChI=1S/C22H23FN4O2S/c1-14-4-6-15(7-5-14)12-27-20(28)18-19(26(3)22(27)29)24-21(25(18)2)30-13-16-8-10-17(23)11-9-16/h4-11,18-19H,12-13H2,1-3H3
InChIKeySDMNKEPOJSKMGD-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.46
Rot. Bonds4

About 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 74526103) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID74526103
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(CN2C(=O)C3C(N=C(SCc4ccc(F)cc4)N3C)N(C)C2=O)cc1
InChIInChI=1S/C22H23FN4O2S/c1-14-4-6-15(7-5-14)12-27-20(28)18-19(26(3)22(27)29)24-21(25(18)2)30-13-16-8-10-17(23)11-9-16/h4-11,18-19H,12-13H2,1-3H3
InChIKeySDMNKEPOJSKMGD-UHFFFAOYSA-N
XLogP3.46
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73448815
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
6-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78317844
6-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281488
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 74526103) is 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is Cc1ccc(CN2C(=O)C3C(N=C(SCc4ccc(F)cc4)N3C)N(C)C2=O)cc1.
What is the InChIKey of 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is SDMNKEPOJSKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-14-4-6-15(7-5-14)12-27-20(28)18-19(26(3)22(27)29)24-21(25(18)2)30-13-16-8-10-17(23)11-9-16/h4-11,18-19H,12-13H2,1-3H3.
What are the key properties of 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74526103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).