N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide

C20H19ClF4N4O4S — CID 150440332

About N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide

N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide (PubChem CID 150440332) has the molecular formula C20H19ClF4N4O4S and a molecular weight of 522.91 g/mol. Its IUPAC name is N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide
• PubChem CID: 150440332
• Molecular Formula: C20H19ClF4N4O4S
• Molecular Weight: 522.91 g/mol
• Exact Mass: 522.08
• IUPAC Name: N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCCNC(=O)CSc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C20H19ClF4N4O4S/c1-10(2)18(32)27-5-4-26-16(30)9-34-14-7-13(12(22)6-11(14)21)29-17(31)8-15(20(23,24)25)28(3)19(29)33/h6-8H,1,4-5,9H2,2-3H3,(H,26,30)(H,27,32)
• InChIKey: HLQGOXSZHSWOMH-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.91
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide (CID 150440332) is N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCNC(=O)CSc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide?

The InChIKey is HLQGOXSZHSWOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O4S/c1-10(2)18(32)27-5-4-26-16(30)9-34-14-7-13(12(22)6-11(14)21)29-17(31)8-15(20(23,24)25)28(3)19(29)33/h6-8H,1,4-5,9H2,2-3H3,(H,26,30)(H,27,32).

What are the key properties of N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide?

N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide has a molecular weight of 522.91 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 150440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).