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

C80H76Cl3F4N21O7S7 — CID 161060185

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

2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 161060185) has the molecular formula C80H76Cl3F4N21O7S7 and a molecular weight of 1850.45 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• PubChem CID: 161060185
• Molecular Formula: C80H76Cl3F4N21O7S7
• Molecular Weight: 1850.45 g/mol
• Exact Mass: 1847.33
• IUPAC Name: 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
• SMILES: CCc1cccnc1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2cnccc2F)n1.Cc1cc(=O)[nH]c(SCc2nccc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2nccc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ncccc2C)n1.Cc1cc(=O)[nH]c(SCc2ncccc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ncccc2F)n1
• InChI: InChI=1S/C13H15N3OS.C12H13N3OS.C11H9Cl2N3OS.C11H10ClN3OS.C11H9F2N3OS.2C11H10FN3OS/c1-3-10-5-4-6-14-11(10)8-18-13-15-9(2)7-12(17)16-13;1-8-4-3-5-13-10(8)7-17-12-14-9(2)6-11(16)15-12;1-6-4-9(17)16-11(15-6)18-5-8-10(13)7(12)2-3-14-8;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9;1-6-4-9(17)16-11(15-6)18-5-8-10(13)7(12)2-3-14-8;1-7-4-10(16)15-11(14-7)17-6-8-5-13-3-2-9(8)12;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9/h4-7H,3,8H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);2-4H,5H2,1H3,(H,15,16,17);2-5H,6H2,1H3,(H,14,15,16);2-4H,5H2,1H3,(H,15,16,17);2*2-5H,6H2,1H3,(H,14,15,16)
• InChIKey: UDHGFFRNJOHUEZ-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 410.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.45
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 161060185) is 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1cccnc1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2cnccc2F)n1.Cc1cc(=O)[nH]c(SCc2nccc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2nccc(F)c2F)n1.Cc1cc(=O)[nH]c(SCc2ncccc2C)n1.Cc1cc(=O)[nH]c(SCc2ncccc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ncccc2F)n1.

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

The InChIKey is UDHGFFRNJOHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.C12H13N3OS.C11H9Cl2N3OS.C11H10ClN3OS.C11H9F2N3OS.2C11H10FN3OS/c1-3-10-5-4-6-14-11(10)8-18-13-15-9(2)7-12(17)16-13;1-8-4-3-5-13-10(8)7-17-12-14-9(2)6-11(16)15-12;1-6-4-9(17)16-11(15-6)18-5-8-10(13)7(12)2-3-14-8;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9;1-6-4-9(17)16-11(15-6)18-5-8-10(13)7(12)2-3-14-8;1-7-4-10(16)15-11(14-7)17-6-8-5-13-3-2-9(8)12;1-7-5-10(16)15-11(14-7)17-6-9-8(12)3-2-4-13-9/h4-7H,3,8H2,1-2H3,(H,15,16,17);3-6H,7H2,1-2H3,(H,14,15,16);2-4H,5H2,1H3,(H,15,16,17);2-5H,6H2,1H3,(H,14,15,16);2-4H,5H2,1H3,(H,15,16,17);2*2-5H,6H2,1H3,(H,14,15,16).

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

2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 1850.45 g/mol, XLogP of 15.75, 22 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-dichloro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,4-difluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-ethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 161060185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).