[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate

C22H19ClF4N4O6S — CID 175725042

About [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate

[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate (PubChem CID 175725042) has the molecular formula C22H19ClF4N4O6S and a molecular weight of 578.93 g/mol. Its IUPAC name is [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate.

Molecular Properties

• Compound Name: [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate
• PubChem CID: 175725042
• Molecular Formula: C22H19ClF4N4O6S
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.06
• IUPAC Name: [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate
• SMILES: CCOCCc1ccnc(OOC(C)=O)c1Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C22H19ClF4N4O6S/c1-3-35-7-5-12-4-6-29-20(37-36-11(2)32)19(12)38-16-9-15(14(24)8-13(16)23)30-18(33)10-17(22(25,26)27)31(28)21(30)34/h4,6,8-10H,3,5,7,28H2,1-2H3
• InChIKey: GVNOJQCYGXYNEC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate?

The IUPAC name of [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate (CID 175725042) is [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate.

What is the SMILES notation for [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate?

The canonical SMILES for [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate is CCOCCc1ccnc(OOC(C)=O)c1Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl.

What is the InChIKey of [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate?

The InChIKey is GVNOJQCYGXYNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O6S/c1-3-35-7-5-12-4-6-29-20(37-36-11(2)32)19(12)38-16-9-15(14(24)8-13(16)23)30-18(33)10-17(22(25,26)27)31(28)21(30)34/h4,6,8-10H,3,5,7,28H2,1-2H3.

What are the key properties of [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate?

[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate has a molecular weight of 578.93 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate is sourced from PubChem (CID 175725042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).