[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C17H13ClF6N2O4S2 — CID 178025429

About [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 178025429) has the molecular formula C17H13ClF6N2O4S2 and a molecular weight of 522.88 g/mol. Its IUPAC name is [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• PubChem CID: 178025429
• Molecular Formula: C17H13ClF6N2O4S2
• Molecular Weight: 522.88 g/mol
• Exact Mass: 521.99
• IUPAC Name: [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• SMILES: CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cc(C)cc(Cl)c1C(F)(F)F)C2
• InChI: InChI=1S/C17H13ClF6N2O4S2/c1-7-3-8(13(10(18)4-7)16(19,20)21)12-5-11-9(6-29-12)14(26-15(25-11)31-2)30-32(27,28)17(22,23)24/h3-4,12H,5-6H2,1-2H3
• InChIKey: QCEWCRBCWPBBRK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 78.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.88
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The IUPAC name of [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 178025429) is [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cc(C)cc(Cl)c1C(F)(F)F)C2.

What is the InChIKey of [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The InChIKey is QCEWCRBCWPBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N2O4S2/c1-7-3-8(13(10(18)4-7)16(19,20)21)12-5-11-9(6-29-12)14(26-15(25-11)31-2)30-32(27,28)17(22,23)24/h3-4,12H,5-6H2,1-2H3.

What are the key properties of [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 522.88 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 178025429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).