4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C21H21N3O2S — CID 16874716

IUPAC4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C21H21N3O2S/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26)
InChIKeyZDJSFPDJXLXNQO-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.10
Rot. Bonds5

About 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16874716) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16874716
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C21H21N3O2S/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26)
InChIKeyZDJSFPDJXLXNQO-UHFFFAOYSA-N
XLogP3.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16874716) is 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CSc1ccc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ZDJSFPDJXLXNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26).
What are the key properties of 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 379.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16874716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).