2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione

C20H15N3O2S — CID 168516523

IUPAC2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
SMILESCc1cc(C)nc(Sc2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C20H15N3O2S/c1-12-10-13(2)22-20(21-12)26-15-7-5-6-14(11-15)23-18(24)16-8-3-4-9-17(16)19(23)25/h3-11H,1-2H3
InChIKeyZSCVRRWESDBYDV-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.05
Rot. Bonds3

About 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione

2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione (PubChem CID 168516523) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
PubChem CID168516523
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
SMILESCc1cc(C)nc(Sc2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C20H15N3O2S/c1-12-10-13(2)22-20(21-12)26-15-7-5-6-14(11-15)23-18(24)16-8-3-4-9-17(16)19(23)25/h3-11H,1-2H3
InChIKeyZSCVRRWESDBYDV-UHFFFAOYSA-N
XLogP4.05
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
CID 2735403
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
CID 28773049
2-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]isoindole-1,3-dione
CID 168516521
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione
CID 21434743
[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione
CID 168516694
2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
CID 168516996
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione (CID 168516523) is 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione is Cc1cc(C)nc(Sc2cccc(N3C(=O)c4ccccc4C3=O)c2)n1.
What is the InChIKey of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The InChIKey is ZSCVRRWESDBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-12-10-13(2)22-20(21-12)26-15-7-5-6-14(11-15)23-18(24)16-8-3-4-9-17(16)19(23)25/h3-11H,1-2H3.
What are the key properties of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione has a molecular weight of 361.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).