2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide

C20H21ClF4N4O2S — CID 58776130

IUPAC2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide
SMILESC=CCN(CCC)CNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1Cl
InChIInChI=1S/C20H21ClF4N4O2S/c1-4-6-28(7-5-2)11-26-18(31)12-8-15(14(22)9-13(12)21)29-17(30)10-16(20(23,24)25)27(3)19(29)32/h4,8-10H,1,5-7,11H2,2-3H3,(H,26,31)
InChIKeyMWHVTOWCAJRKMP-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.30
Rot. Bonds8

About 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide

2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide (PubChem CID 58776130) has the molecular formula C20H21ClF4N4O2S and a molecular weight of 492.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide
PubChem CID58776130
Molecular FormulaC20H21ClF4N4O2S
Molecular Weight492.93 g/mol
Exact Mass492.10
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide
SMILESC=CCN(CCC)CNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1Cl
InChIInChI=1S/C20H21ClF4N4O2S/c1-4-6-28(7-5-2)11-26-18(31)12-8-15(14(22)9-13(12)21)29-17(30)10-16(20(23,24)25)27(3)19(29)32/h4,8-10H,1,5-7,11H2,2-3H3,(H,26,31)
InChIKeyMWHVTOWCAJRKMP-UHFFFAOYSA-N
XLogP4.30
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
CID 19832671
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-prop-2-ynylbenzenecarbothioamide
CID 139895943
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
CID 175543996
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2-methylpropyl)benzenecarbothioamide
CID 150223828
2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide
CID 19832673
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylformamide;ethane
CID 91055489
N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
CID 20718441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide (CID 58776130) is 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide is C=CCN(CCC)CNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=S)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide?
The InChIKey is MWHVTOWCAJRKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N4O2S/c1-4-6-28(7-5-2)11-26-18(31)12-8-15(14(22)9-13(12)21)29-17(30)10-16(20(23,24)25)27(3)19(29)32/h4,8-10H,1,5-7,11H2,2-3H3,(H,26,31).
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide?
2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide has a molecular weight of 492.93 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide is sourced from PubChem (CID 58776130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).