1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione

C23H19FN4O2S — CID 1492231

IUPAC1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3ccccc3F)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C23H19FN4O2S/c1-14-12-15(2)26-23(25-14)31-20-19(27-18-11-7-6-10-17(18)24)21(29)28(22(20)30)13-16-8-4-3-5-9-16/h3-12,27H,13H2,1-2H3
InChIKeyLSARDUSYTDLNDS-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.22
Rot. Bonds6

About 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione

1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione (PubChem CID 1492231) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione
PubChem CID1492231
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3ccccc3F)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C23H19FN4O2S/c1-14-12-15(2)26-23(25-14)31-20-19(27-18-11-7-6-10-17(18)24)21(29)28(22(20)30)13-16-8-4-3-5-9-16/h3-12,27H,13H2,1-2H3
InChIKeyLSARDUSYTDLNDS-UHFFFAOYSA-N
XLogP4.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione with MolForge

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Related Compounds

1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194837
1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1492226
1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194828
3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 3321090
2-N-benzyl-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112915708
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589
4-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112922111
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
2-N-(2-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920090
N-(2-fluorophenyl)-2,6-dimethylpyrimidin-4-amine
CID 16876812
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione (CID 1492231) is 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione is Cc1cc(C)nc(SC2=C(Nc3ccccc3F)C(=O)N(Cc3ccccc3)C2=O)n1.
What is the InChIKey of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is LSARDUSYTDLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-14-12-15(2)26-23(25-14)31-20-19(27-18-11-7-6-10-17(18)24)21(29)28(22(20)30)13-16-8-4-3-5-9-16/h3-12,27H,13H2,1-2H3.
What are the key properties of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione?
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 1492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).