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

C68H62Cl3F5N18O6S6 — CID 159725308

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

2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 159725308) has the molecular formula C68H62Cl3F5N18O6S6 and a molecular weight of 1621.11 g/mol. Its IUPAC name is 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• PubChem CID: 159725308
• Molecular Formula: C68H62Cl3F5N18O6S6
• Molecular Weight: 1621.11 g/mol
• Exact Mass: 1618.24
• IUPAC Name: 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• SMILES: Cc1cc(=O)[nH]c(SCc2c(C)ccnc2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(F)ccnc2F)n1.Cc1cc(=O)[nH]c(SCc2cncc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2cncc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2cnccc2C)n1.Cc1cc(=O)[nH]c(SCc2ncccc2F)n1
• InChI: InChI=1S/C12H12ClN3OS.C12H13N3OS.C11H9Cl2N3OS.2C11H9F2N3OS.C11H10FN3OS/c1-7-3-4-14-11(13)9(7)6-18-12-15-8(2)5-10(17)16-12;1-8-3-4-13-6-10(8)7-17-12-14-9(2)5-11(16)15-12;2*1-6-2-9(17)16-11(15-6)18-5-7-3-14-4-8(12)10(7)13;1-6-4-9(17)16-11(15-6)18-5-7-8(12)2-3-14-10(7)13;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9/h3-5H,6H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);3*2-4H,5H2,1H3,(H,15,16,17);2-5H,6H2,1H3,(H,14,15,16)
• InChIKey: NAOCENWDOFONLN-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 351.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.11
LogP ≤ 5	13.87
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-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 159725308) is 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2c(C)ccnc2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(F)ccnc2F)n1.Cc1cc(=O)[nH]c(SCc2cncc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2cncc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2cnccc2C)n1.Cc1cc(=O)[nH]c(SCc2ncccc2F)n1.

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

The InChIKey is NAOCENWDOFONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS.C12H13N3OS.C11H9Cl2N3OS.2C11H9F2N3OS.C11H10FN3OS/c1-7-3-4-14-11(13)9(7)6-18-12-15-8(2)5-10(17)16-12;1-8-3-4-13-6-10(8)7-17-12-14-9(2)5-11(16)15-12;2*1-6-2-9(17)16-11(15-6)18-5-7-3-14-4-8(12)10(7)13;1-6-4-9(17)16-11(15-6)18-5-7-8(12)2-3-14-10(7)13;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9/h3-5H,6H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);3*2-4H,5H2,1H3,(H,15,16,17);2-5H,6H2,1H3,(H,14,15,16).

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

2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 1621.11 g/mol, XLogP of 13.87, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4,5-difluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159725308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).