2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

C80H75Cl3F2N18O6S6 — CID 158044902

IUPAC2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccnc2)n1.CCc1cc(=O)[nH]c(SCc2cccnc2)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ncc(C)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1nc(SCc2cccnc2)[nH]c(=O)c1Cc1c(F)cccc1F.O=c1ccnc(SCc2cccnc2)[nH]1
InChIInChI=1S/C18H15F2N3OS.C15H12ClN3OS.C13H15N3OS.C12H11Cl2N3OS.C12H13N3OS.C10H9N3OS/c1-11-13(8-14-15(19)5-2-6-16(14)20)17(24)23-18(22-11)25-10-12-4-3-7-21-9-12;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10;1-6-4-15-11(14)8(10(6)13)5-19-12-16-7(2)3-9(18)17-12;1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9;14-9-3-5-12-10(13-9)15-7-8-2-1-4-11-6-8/h2-7,9H,8,10H2,1H3,(H,22,23,24);2-7H,8H2,1H3,(H,17,19,20);3,5-8H,2,4,9H2,1H3,(H,15,16,17);3-4H,5H2,1-2H3,(H,16,17,18);3-7H,2,8H2,1H3,(H,14,15,16);1-6H,7H2,(H,12,13,14)
InChIKeyFIUFMLCTQAOYAQ-UHFFFAOYSA-N
MW1721.36 g/mol
LogP16.47
Rot. Bonds23

About 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 158044902) has the molecular formula C80H75Cl3F2N18O6S6 and a molecular weight of 1721.36 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID158044902
Molecular FormulaC80H75Cl3F2N18O6S6
Molecular Weight1721.36 g/mol
Exact Mass1718.35
IUPAC Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccnc2)n1.CCc1cc(=O)[nH]c(SCc2cccnc2)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ncc(C)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1nc(SCc2cccnc2)[nH]c(=O)c1Cc1c(F)cccc1F.O=c1ccnc(SCc2cccnc2)[nH]1
InChIInChI=1S/C18H15F2N3OS.C15H12ClN3OS.C13H15N3OS.C12H11Cl2N3OS.C12H13N3OS.C10H9N3OS/c1-11-13(8-14-15(19)5-2-6-16(14)20)17(24)23-18(22-11)25-10-12-4-3-7-21-9-12;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10;1-6-4-15-11(14)8(10(6)13)5-19-12-16-7(2)3-9(18)17-12;1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9;14-9-3-5-12-10(13-9)15-7-8-2-1-4-11-6-8/h2-7,9H,8,10H2,1H3,(H,22,23,24);2-7H,8H2,1H3,(H,17,19,20);3,5-8H,2,4,9H2,1H3,(H,15,16,17);3-4H,5H2,1-2H3,(H,16,17,18);3-7H,2,8H2,1H3,(H,14,15,16);1-6H,7H2,(H,12,13,14)
InChIKeyFIUFMLCTQAOYAQ-UHFFFAOYSA-N
XLogP16.47
TPSA351.84 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.36
LogP ≤ 516.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-chloro-4-ethyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloro-4-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(4-chloro-2-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;4-methyl-2-[(4-methyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157213623
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;4-methyl-2-[(3-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157364923
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 158044902) is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cccnc2)n1.CCc1cc(=O)[nH]c(SCc2cccnc2)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ncc(C)c2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1nc(SCc2cccnc2)[nH]c(=O)c1Cc1c(F)cccc1F.O=c1ccnc(SCc2cccnc2)[nH]1.
What is the InChIKey of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is FIUFMLCTQAOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3OS.C15H12ClN3OS.C13H15N3OS.C12H11Cl2N3OS.C12H13N3OS.C10H9N3OS/c1-11-13(8-14-15(19)5-2-6-16(14)20)17(24)23-18(22-11)25-10-12-4-3-7-21-9-12;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-2-4-11-7-12(17)16-13(15-11)18-9-10-5-3-6-14-8-10;1-6-4-15-11(14)8(10(6)13)5-19-12-16-7(2)3-9(18)17-12;1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9;14-9-3-5-12-10(13-9)15-7-8-2-1-4-11-6-8/h2-7,9H,8,10H2,1H3,(H,22,23,24);2-7H,8H2,1H3,(H,17,19,20);3,5-8H,2,4,9H2,1H3,(H,15,16,17);3-4H,5H2,1-2H3,(H,16,17,18);3-7H,2,8H2,1H3,(H,14,15,16);1-6H,7H2,(H,12,13,14).
What are the key properties of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 1721.36 g/mol, XLogP of 16.47, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,4-dichloro-5-methyl-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;5-[(2,6-difluorophenyl)methyl]-4-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;4-propyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 158044902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).