tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate

C21H24ClN3O4S — CID 91138289

IUPACtert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H24ClN3O4S/c1-21(2,3)29-20(28)24-11-5-4-6-15(24)12-16-17(26)23-19(30)25(18(16)27)14-9-7-13(22)8-10-14/h7-10,12,27H,4-6,11H2,1-3H3,(H,23,26,30)
InChIKeyJEZQQEMUZRHITH-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate

tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate (PubChem CID 91138289) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
PubChem CID91138289
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Nametert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H24ClN3O4S/c1-21(2,3)29-20(28)24-11-5-4-6-15(24)12-16-17(26)23-19(30)25(18(16)27)14-9-7-13(22)8-10-14/h7-10,12,27H,4-6,11H2,1-3H3,(H,23,26,30)
InChIKeyJEZQQEMUZRHITH-UHFFFAOYSA-N
XLogP5.02
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 91194881
tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate
CID 175986585
5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 136656438
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
CID 91034432
tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 169202754
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1390750
tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 145138542
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate (CID 91138289) is tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The InChIKey is JEZQQEMUZRHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-21(2,3)29-20(28)24-11-5-4-6-15(24)12-16-17(26)23-19(30)25(18(16)27)14-9-7-13(22)8-10-14/h7-10,12,27H,4-6,11H2,1-3H3,(H,23,26,30).
What are the key properties of tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 91138289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).