4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate

C125H107ClF20N14O25S13 — CID 167590811

About 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate

4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 167590811) has the molecular formula C125H107ClF20N14O25S13 and a molecular weight of 3037.59 g/mol. Its IUPAC name is 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
• PubChem CID: 167590811
• Molecular Formula: C125H107ClF20N14O25S13
• Molecular Weight: 3037.59 g/mol
• Exact Mass: 3034.33
• IUPAC Name: 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
• SMILES: CSc1nc(Cl)c2c(n1)CC(c1cccc3cccc(C)c13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1CF)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1F)C2
• InChI: InChI=1S/2C20H17F3N2O4S2.C19H17ClN2OS.C19H15F3N2O4S2.C16H14F4N2O4S2.C16H15F3N2O4S2.C15H12F4N2O4S2/c2*1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-23-16)18(20)22-19(21-15)24-2;1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22;1-27-15-21-12-6-13(10-5-3-2-4-9(10)7-17)25-8-11(12)14(22-15)26-28(23,24)16(18,19)20;1-9-5-3-4-6-10(9)13-7-12-11(8-24-13)14(21-15(20-12)26-2)25-27(22,23)16(17,18)19;1-26-14-20-11-6-12(8-4-2-3-5-10(8)16)24-7-9(11)13(21-14)25-27(22,23)15(17,18)19/h2*3-8,16H,9-10H2,1-2H3;3-8,16H,9-10H2,1-2H3;2-8,16H,9-10H2,1H3;2-5,13H,6-8H2,1H3;3-6,13H,7-8H2,1-2H3;2-5,12H,6-7H2,1H3
• InChIKey: IKJAZPLSDAALBJ-UHFFFAOYSA-N
• XLogP: 29.57
• TPSA: 505.29 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 27
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3037.59
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

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 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?

The IUPAC name of 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 167590811) is 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate.

What is the SMILES notation for 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?

The canonical SMILES for 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is CSc1nc(Cl)c2c(n1)CC(c1cccc3cccc(C)c13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1CF)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1F)C2.

What is the InChIKey of 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?

The InChIKey is IKJAZPLSDAALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3N2O4S2.C19H17ClN2OS.C19H15F3N2O4S2.C16H14F4N2O4S2.C16H15F3N2O4S2.C15H12F4N2O4S2/c2*1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-23-16)18(20)22-19(21-15)24-2;1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22;1-27-15-21-12-6-13(10-5-3-2-4-9(10)7-17)25-8-11(12)14(22-15)26-28(23,24)16(18,19)20;1-9-5-3-4-6-10(9)13-7-12-11(8-24-13)14(21-15(20-12)26-2)25-27(22,23)16(17,18)19;1-26-14-20-11-6-12(8-4-2-3-5-10(8)16)24-7-9(11)13(21-14)25-27(22,23)15(17,18)19/h2*3-8,16H,9-10H2,1-2H3;3-8,16H,9-10H2,1-2H3;2-8,16H,9-10H2,1H3;2-5,13H,6-8H2,1H3;3-6,13H,7-8H2,1-2H3;2-5,12H,6-7H2,1H3.

What are the key properties of 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?

4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 3037.59 g/mol, XLogP of 29.57, 27 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-[2-(fluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;bis([7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate);[7-(2-methylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 167590811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).