2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

C22H19Cl2FN8O2S — CID 15951248

IUPAC2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(=S)n(N(C)c2cc(F)ccc2Cl)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H19Cl2FN8O2S/c1-13-7-21(36)33(30(2)19-9-16(25)4-5-17(19)24)22(35)31(13)11-20(34)26-10-14-8-15(23)3-6-18(14)32-12-27-28-29-32/h3-9,12H,10-11H2,1-2H3,(H,26,34)
InChIKeyQNOVOWKCJREYOF-UHFFFAOYSA-N
MW549.42 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 15951248) has the molecular formula C22H19Cl2FN8O2S and a molecular weight of 549.42 g/mol. Its IUPAC name is 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
PubChem CID15951248
Molecular FormulaC22H19Cl2FN8O2S
Molecular Weight549.42 g/mol
Exact Mass548.07
IUPAC Name2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(=S)n(N(C)c2cc(F)ccc2Cl)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H19Cl2FN8O2S/c1-13-7-21(36)33(30(2)19-9-16(25)4-5-17(19)24)22(35)31(13)11-20(34)26-10-14-8-15(23)3-6-18(14)32-12-27-28-29-32/h3-9,12H,10-11H2,1-2H3,(H,26,34)
InChIKeyQNOVOWKCJREYOF-UHFFFAOYSA-N
XLogP3.33
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 15951248) is 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is Cc1cc(=S)n(N(C)c2cc(F)ccc2Cl)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is QNOVOWKCJREYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN8O2S/c1-13-7-21(36)33(30(2)19-9-16(25)4-5-17(19)24)22(35)31(13)11-20(34)26-10-14-8-15(23)3-6-18(14)32-12-27-28-29-32/h3-9,12H,10-11H2,1-2H3,(H,26,34).
What are the key properties of 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 549.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-5-fluoro-N-methylanilino)-6-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 15951248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).