2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one

C70H64Cl5F5N18O6S6 — CID 158692220

About 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 158692220) has the molecular formula C70H64Cl5F5N18O6S6 and a molecular weight of 1718.06 g/mol. Its IUPAC name is 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• PubChem CID: 158692220
• Molecular Formula: C70H64Cl5F5N18O6S6
• Molecular Weight: 1718.06 g/mol
• Exact Mass: 1714.19
• IUPAC Name: 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• SMILES: CCc1ccnc(Cl)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2c(Cl)ccnc2C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cnc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(F)cnc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ccnc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ccncc2C)n1
• InChI: InChI=1S/C13H14ClN3OS.C12H12ClN3OS.C12H13N3OS.C11H8Cl3N3OS.C11H8F3N3OS.C11H9F2N3OS/c1-3-9-4-5-15-12(14)10(9)7-19-13-16-8(2)6-11(18)17-13;1-7-5-11(17)16-12(15-7)18-6-9-8(2)14-4-3-10(9)13;1-8-6-13-4-3-10(8)7-17-12-14-9(2)5-11(16)15-12;2*1-5-2-8(18)17-11(16-5)19-4-6-7(12)3-15-10(14)9(6)13;1-6-4-8(17)16-11(15-6)18-5-7-2-3-14-10(13)9(7)12/h4-6H,3,7H2,1-2H3,(H,16,17,18);3-5H,6H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);2*2-3H,4H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,15,16,17)
• InChIKey: IGMOPHMTKCBXHS-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 351.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.06
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 158692220) is 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1ccnc(Cl)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2c(Cl)ccnc2C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cnc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(F)cnc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ccnc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ccncc2C)n1.

What is the InChIKey of 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?

The InChIKey is IGMOPHMTKCBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS.C12H12ClN3OS.C12H13N3OS.C11H8Cl3N3OS.C11H8F3N3OS.C11H9F2N3OS/c1-3-9-4-5-15-12(14)10(9)7-19-13-16-8(2)6-11(18)17-13;1-7-5-11(17)16-12(15-7)18-6-9-8(2)14-4-3-10(9)13;1-8-6-13-4-3-10(8)7-17-12-14-9(2)5-11(16)15-12;2*1-5-2-8(18)17-11(16-5)19-4-6-7(12)3-15-10(14)9(6)13;1-6-4-8(17)16-11(15-6)18-5-7-2-3-14-10(13)9(7)12/h4-6H,3,7H2,1-2H3,(H,16,17,18);3-5H,6H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);2*2-3H,4H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,15,16,17).

What are the key properties of 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?

2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 1718.06 g/mol, XLogP of 15.74, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,3-difluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trichloro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158692220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).