2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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

C89H78Cl6F5N21O7S7 — CID 159082675

About 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 159082675) has the molecular formula C89H78Cl6F5N21O7S7 and a molecular weight of 2085.92 g/mol. Its IUPAC name is 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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: 159082675
• Molecular Formula: C89H78Cl6F5N21O7S7
• Molecular Weight: 2085.92 g/mol
• Exact Mass: 2081.25
• IUPAC Name: 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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: Cc1cc(=O)[nH]c(SCc2c(Cl)cnc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cnc3ccccc23)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2C(C)C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ncc3ccccc23)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/2C15H12ClN3OS.C14H16ClN3OS.C12H13N3OS.C11H8Cl3N3OS.C11H8F3N3OS.C11H9F2N3OS/c1-9-6-14(20)19-15(18-9)21-8-11-10-4-2-3-5-13(10)17-7-12(11)16;1-9-6-13(20)19-15(18-9)21-8-12-11-5-3-2-4-10(11)7-17-14(12)16;1-8(2)10-5-16-6-12(15)11(10)7-20-14-17-9(3)4-13(19)18-14;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/h2*2-7H,8H2,1H3,(H,18,19,20);4-6,8H,7H2,1-3H3,(H,17,18,19);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: KBBAAPFMJCOQRK-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 410.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.92
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 159082675) is 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 Cc1cc(=O)[nH]c(SCc2c(Cl)cnc(Cl)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cnc3ccccc23)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2C(C)C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ncc3ccccc23)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 KBBAAPFMJCOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN3OS.C14H16ClN3OS.C12H13N3OS.C11H8Cl3N3OS.C11H8F3N3OS.C11H9F2N3OS/c1-9-6-14(20)19-15(18-9)21-8-11-10-4-2-3-5-13(10)17-7-12(11)16;1-9-6-13(20)19-15(18-9)21-8-12-11-5-3-2-4-10(11)7-17-14(12)16;1-8(2)10-5-16-6-12(15)11(10)7-20-14-17-9(3)4-13(19)18-14;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/h2*2-7H,8H2,1H3,(H,18,19,20);4-6,8H,7H2,1-3H3,(H,17,18,19);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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 2085.92 g/mol, XLogP of 20.71, 22 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloroisoquinolin-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloro-5-propan-2-yl-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3-chloroquinolin-4-yl)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 159082675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).