6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

C22H37FN2O2S2 — CID 170125945

About 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170125945) has the molecular formula C22H37FN2O2S2 and a molecular weight of 444.68 g/mol. Its IUPAC name is 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
• PubChem CID: 170125945
• Molecular Formula: C22H37FN2O2S2
• Molecular Weight: 444.68 g/mol
• Exact Mass: 444.23
• IUPAC Name: 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
• SMILES: CCn1cc(F)c(=S)n(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c1=S
• InChI: InChI=1S/C22H37FN2O2S2/c1-7-24-15-18(23)19(28)25(21(24)29)12-10-8-9-11-13-27-20(26)22(6,17(4)5)14-16(2)3/h15-17H,7-14H2,1-6H3
• InChIKey: IAJVHOQXIKVUBH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 36.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The IUPAC name of 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170125945) is 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.

What is the SMILES notation for 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The canonical SMILES for 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is CCn1cc(F)c(=S)n(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c1=S.

What is the InChIKey of 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The InChIKey is IAJVHOQXIKVUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN2O2S2/c1-7-24-15-18(23)19(28)25(21(24)29)12-10-8-9-11-13-27-20(26)22(6,17(4)5)14-16(2)3/h15-17H,7-14H2,1-6H3.

What are the key properties of 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?

6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 444.68 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).