4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine

C23H20FN4O4S- — CID 66649338

IUPAC4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine
SMILESCC(=O)Nc1nc(=O)n(C2C=CC(N(c3cccc(-c4ccccc4)c3)S(=O)[O-])C2)cc1F
InChIInChI=1S/C23H21FN4O4S/c1-15(29)25-22-21(24)14-27(23(30)26-22)18-10-11-20(13-18)28(33(31)32)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-12,14,18,20H,13H2,1H3,(H,31,32)(H,25,26,29,30)/p-1
InChIKeyAZISLYYVTHZZTR-UHFFFAOYSA-M
MW467.50 g/mol
LogP3.18
Rot. Bonds6

About 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine

4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine (PubChem CID 66649338) has the molecular formula C23H20FN4O4S- and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine.

Molecular Properties

Compound Name4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine
PubChem CID66649338
Molecular FormulaC23H20FN4O4S-
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine
SMILESCC(=O)Nc1nc(=O)n(C2C=CC(N(c3cccc(-c4ccccc4)c3)S(=O)[O-])C2)cc1F
InChIInChI=1S/C23H21FN4O4S/c1-15(29)25-22-21(24)14-27(23(30)26-22)18-10-11-20(13-18)28(33(31)32)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-12,14,18,20H,13H2,1H3,(H,31,32)(H,25,26,29,30)/p-1
InChIKeyAZISLYYVTHZZTR-UHFFFAOYSA-M
XLogP3.18
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-Fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-YL]-1-(3-methylphenyl)urea
CID 53118200
1-(4-(3,5-Dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)-3-(m-tolyl)urea
CID 45501085
3-[4-(3,5-Dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-YL]-1-phenylurea
CID 53118213
1-(3,5-Dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-YL]urea
CID 53118220
1-(3-Methylphenyl)-3-{3-oxo-4-[4-(propan-2-YL)phenyl]-3,4-dihydropyrazin-2-YL}urea
CID 53118315
1-(3-Methylphenyl)-3-(3-oxo-4-phenyl-3,4-dihydropyrazin-2-YL)urea
CID 53118327
1-(3,5-Dimethylphenyl)-3-(3-oxo-4-phenyl-3,4-dihydropyrazin-2-YL)urea
CID 53118332
N-[4-(3,5-Dimethylphenyl)-3-oxo-3,4-dihydro-2-pyrazinyl]-N'-(4-fluorophenyl)urea
CID 46507154
4-(4,6-Dimethyl-2-oxopyrimidin-1-YL)-N-{4'-fluoro-[1,1'-biphenyl]-3-YL}butanamide
CID 46980704
[3-[7-(4-Fluorophenyl)-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 68170010
1-[2-[1-(4-Fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 70114451
3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70645613

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine?
The IUPAC name of 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine (CID 66649338) is 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine.
What is the SMILES notation for 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine?
The canonical SMILES for 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine is CC(=O)Nc1nc(=O)n(C2C=CC(N(c3cccc(-c4ccccc4)c3)S(=O)[O-])C2)cc1F.
What is the InChIKey of 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine?
The InChIKey is AZISLYYVTHZZTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN4O4S/c1-15(29)25-22-21(24)14-27(23(30)26-22)18-10-11-20(13-18)28(33(31)32)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-12,14,18,20H,13H2,1H3,(H,31,32)(H,25,26,29,30)/p-1.
What are the key properties of 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine?
4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine has a molecular weight of 467.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine is sourced from PubChem (CID 66649338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).