2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride

C96H93Cl10F3N22O2S10 — CID 158621486

About 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride

2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 158621486) has the molecular formula C96H93Cl10F3N22O2S10 and a molecular weight of 2319.15 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

• Compound Name: 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride
• PubChem CID: 158621486
• Molecular Formula: C96H93Cl10F3N22O2S10
• Molecular Weight: 2319.15 g/mol
• Exact Mass: 2312.19
• IUPAC Name: 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride
• SMILES: Cc1cc(=O)[nH]c(SCc2cccnc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ccsc2)n1.Cc1cc(C)nc(SCc2c(Cl)cncc2Cl)n1.Cc1cc(C)nc(SCc2c(Cl)cncc2Cl)n1.Cc1cc(C)nc(SCc2c(F)cncc2F)n1.Cc1cc(C)nc(SCc2ccncc2Cl)n1.Cc1cc(C)nc(SCc2ccncc2F)n1.Cc1cc(C)nc(SCc2sc3ccccc3c2Cl)n1.Cl.Cl.Cl
• InChI: InChI=1S/C15H13ClN2S2.2C12H11Cl2N3S.C12H12ClN3S.C12H11F2N3S.C12H12FN3S.C11H10ClN3OS.C10H10N2OS2.3ClH/c1-9-7-10(2)18-15(17-9)19-8-13-14(16)11-5-3-4-6-12(11)20-13;2*1-7-3-8(2)17-12(16-7)18-6-9-10(13)4-15-5-11(9)14;1-8-5-9(2)16-12(15-8)17-7-10-3-4-14-6-11(10)13;1-7-3-8(2)17-12(16-7)18-6-9-10(13)4-15-5-11(9)14;1-8-5-9(2)16-12(15-8)17-7-10-3-4-14-6-11(10)13;1-7-5-9(16)15-11(14-7)17-6-8-3-2-4-13-10(8)12;1-7-4-9(13)12-10(11-7)15-6-8-2-3-14-5-8;;;/h3-7H,8H2,1-2H3;2*3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,14,15,16);2-5H,6H2,1H3,(H,11,12,13);3*1H
• InChIKey: JFAVJCWCZSYFCB-UHFFFAOYSA-N
• XLogP: 28.96
• TPSA: 323.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.15
LogP ≤ 5	28.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride?

The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride (CID 158621486) is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride.

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

The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride is Cc1cc(=O)[nH]c(SCc2cccnc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ccsc2)n1.Cc1cc(C)nc(SCc2c(Cl)cncc2Cl)n1.Cc1cc(C)nc(SCc2c(Cl)cncc2Cl)n1.Cc1cc(C)nc(SCc2c(F)cncc2F)n1.Cc1cc(C)nc(SCc2ccncc2Cl)n1.Cc1cc(C)nc(SCc2ccncc2F)n1.Cc1cc(C)nc(SCc2sc3ccccc3c2Cl)n1.Cl.Cl.Cl.

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

The InChIKey is JFAVJCWCZSYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S2.2C12H11Cl2N3S.C12H12ClN3S.C12H11F2N3S.C12H12FN3S.C11H10ClN3OS.C10H10N2OS2.3ClH/c1-9-7-10(2)18-15(17-9)19-8-13-14(16)11-5-3-4-6-12(11)20-13;2*1-7-3-8(2)17-12(16-7)18-6-9-10(13)4-15-5-11(9)14;1-8-5-9(2)16-12(15-8)17-7-10-3-4-14-6-11(10)13;1-7-3-8(2)17-12(16-7)18-6-9-10(13)4-15-5-11(9)14;1-8-5-9(2)16-12(15-8)17-7-10-3-4-14-6-11(10)13;1-7-5-9(16)15-11(14-7)17-6-8-3-2-4-13-10(8)12;1-7-4-9(13)12-10(11-7)15-6-8-2-3-14-5-8;;;/h3-7H,8H2,1-2H3;2*3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,14,15,16);2-5H,6H2,1H3,(H,11,12,13);3*1H.

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

2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 2319.15 g/mol, XLogP of 28.96, 24 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-chloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine);2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;4-methyl-2-(thiophen-3-ylmethylsulfanyl)-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 158621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).