2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate

C23H23F3N4O5S — CID 123682027

About 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate

2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate (PubChem CID 123682027) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 123682027
• Molecular Formula: C23H23F3N4O5S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.13
• IUPAC Name: 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate
• SMILES: COCCOC(=O)NS(C)(=O)=Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
• InChI: InChI=1S/C23H23F3N4O5S/c1-33-6-7-35-23(31)30-36(3,32)13-14-8-16(25)10-17(9-14)28-22-27-12-19(26)21(29-22)18-5-4-15(24)11-20(18)34-2/h4-5,8-13H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)
• InChIKey: SEZXDOIESODOQE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate (CID 123682027) is 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate is COCCOC(=O)NS(C)(=O)=Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.

What is the InChIKey of 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate?

The InChIKey is SEZXDOIESODOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-33-6-7-35-23(31)30-36(3,32)13-14-8-16(25)10-17(9-14)28-22-27-12-19(26)21(29-22)18-5-4-15(24)11-20(18)34-2/h4-5,8-13H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32).

What are the key properties of 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate?

2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 123682027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).