[ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide

C21H19F2N5O2S — CID 71515733

About [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide

[ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71515733) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
• PubChem CID: 71515733
• Molecular Formula: C21H19F2N5O2S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
• SMILES: CCS(=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N
• InChI: InChI=1S/C21H19F2N5O2S/c1-3-31(29,26-13-24)12-14-5-4-6-16(9-14)27-21-25-11-18(23)20(28-21)17-8-7-15(22)10-19(17)30-2/h4-11H,3,12H2,1-2H3,(H,25,27,28)
• InChIKey: QEYANDLEJXFZFA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?

The IUPAC name of [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (CID 71515733) is [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide.

What is the SMILES notation for [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?

The canonical SMILES for [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is CCS(=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N.

What is the InChIKey of [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?

The InChIKey is QEYANDLEJXFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-3-31(29,26-13-24)12-14-5-4-6-16(9-14)27-21-25-11-18(23)20(28-21)17-8-7-15(22)10-19(17)30-2/h4-11H,3,12H2,1-2H3,(H,25,27,28).

What are the key properties of [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?

[ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 443.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71515733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).