1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

C23H19ClN4O2S — CID 1492226

IUPAC1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3cccc(Cl)c3)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C23H19ClN4O2S/c1-14-11-15(2)26-23(25-14)31-20-19(27-18-10-6-9-17(24)12-18)21(29)28(22(20)30)13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3
InChIKeyYKGYTRMNIUWAEM-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.73
Rot. Bonds6

About 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (PubChem CID 1492226) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
PubChem CID1492226
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3cccc(Cl)c3)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C23H19ClN4O2S/c1-14-11-15(2)26-23(25-14)31-20-19(27-18-10-6-9-17(24)12-18)21(29)28(22(20)30)13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3
InChIKeyYKGYTRMNIUWAEM-UHFFFAOYSA-N
XLogP4.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (CID 1492226) is 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is Cc1cc(C)nc(SC2=C(Nc3cccc(Cl)c3)C(=O)N(Cc3ccccc3)C2=O)n1.
What is the InChIKey of 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The InChIKey is YKGYTRMNIUWAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-14-11-15(2)26-23(25-14)31-20-19(27-18-10-6-9-17(24)12-18)21(29)28(22(20)30)13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3.
What are the key properties of 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione has a molecular weight of 450.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 1492226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).