(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione

C16H15N3O2S — CID 2059029

IUPAC(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1
InChIInChI=1S/C16H15N3O2S/c1-10-8-11(2)18-16(17-10)22-13-9-14(20)19(15(13)21)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyLCFPSHVREFKUQX-ZDUSSCGKSA-N
MW313.38 g/mol
LogP2.52
Rot. Bonds3

About (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione

(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione (PubChem CID 2059029) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
PubChem CID2059029
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1
InChIInChI=1S/C16H15N3O2S/c1-10-8-11(2)18-16(17-10)22-13-9-14(20)19(15(13)21)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyLCFPSHVREFKUQX-ZDUSSCGKSA-N
XLogP2.52
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.52
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

(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192
(3R)-1-(3-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 704103
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
(3R)-3-(4-fluorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 774602
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100606
(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1072389
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
3-[(6-methyl-5-propyl-2-pyridinyl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 12548205
(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione
CID 7301279
2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1230373
3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 43832746

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione (CID 2059029) is (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione is Cc1cc(C)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1.
What is the InChIKey of (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione?
The InChIKey is LCFPSHVREFKUQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-8-11(2)18-16(17-10)22-13-9-14(20)19(15(13)21)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione?
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione has a molecular weight of 313.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).