1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C15H12BrN3O2S — CID 2919356

IUPAC1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1
InChIInChI=1S/C15H12BrN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3
InChIKeyPHMQTEFASBURGQ-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2919356) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2919356
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1
InChIInChI=1S/C15H12BrN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3
InChIKeyPHMQTEFASBURGQ-UHFFFAOYSA-N
XLogP2.97
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2919356) is 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PHMQTEFASBURGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 378.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2919356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).