4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride

C69H64Cl3F5N18O4S7 — CID 160801376

About 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride

4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 160801376) has the molecular formula C69H64Cl3F5N18O4S7 and a molecular weight of 1635.21 g/mol. Its IUPAC name is 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
• PubChem CID: 160801376
• Molecular Formula: C69H64Cl3F5N18O4S7
• Molecular Weight: 1635.21 g/mol
• Exact Mass: 1632.24
• IUPAC Name: 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
• SMILES: Cc1cc(=O)[nH]c(SCc2cccnc2F)n1.Cc1cc(=O)[nH]c(SCc2cncc(F)c2)n1.Cc1cc(=O)[nH]c(SCc2sccc2Cl)n1.Cc1cc(C)nc(SCc2c(F)cncc2F)n1.Cc1cc(C)nc(SCc2ccncc2F)n1.Cc1nc(SCn2nc3ccccc3c2Cl)cc(=O)[nH]1.Cl
• InChI: InChI=1S/C13H11ClN4OS.C12H11F2N3S.C12H12FN3S.2C11H10FN3OS.C10H9ClN2OS2.ClH/c1-8-15-11(19)6-12(16-8)20-7-18-13(14)9-4-2-3-5-10(9)17-18;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;1-7-2-10(16)15-11(14-7)17-6-8-3-9(12)5-13-4-8;1-7-5-9(16)15-11(14-7)17-6-8-3-2-4-13-10(8)12;1-6-4-9(14)13-10(12-6)16-5-8-7(11)2-3-15-8;/h2-6H,7H2,1H3,(H,15,16,19);3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;2*2-5H,6H2,1H3,(H,14,15,16);2-4H,5H2,1H3,(H,12,13,14);1H
• InChIKey: CEMBKFBUPIBJCS-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 303.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.21
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?

The IUPAC name of 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride (CID 160801376) is 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride.

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

The canonical SMILES for 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride is Cc1cc(=O)[nH]c(SCc2cccnc2F)n1.Cc1cc(=O)[nH]c(SCc2cncc(F)c2)n1.Cc1cc(=O)[nH]c(SCc2sccc2Cl)n1.Cc1cc(C)nc(SCc2c(F)cncc2F)n1.Cc1cc(C)nc(SCc2ccncc2F)n1.Cc1nc(SCn2nc3ccccc3c2Cl)cc(=O)[nH]1.Cl.

What is the InChIKey of 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?

The InChIKey is CEMBKFBUPIBJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS.C12H11F2N3S.C12H12FN3S.2C11H10FN3OS.C10H9ClN2OS2.ClH/c1-8-15-11(19)6-12(16-8)20-7-18-13(14)9-4-2-3-5-10(9)17-18;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;1-7-2-10(16)15-11(14-7)17-6-8-3-9(12)5-13-4-8;1-7-5-9(16)15-11(14-7)17-6-8-3-2-4-13-10(8)12;1-6-4-9(14)13-10(12-6)16-5-8-7(11)2-3-15-8;/h2-6H,7H2,1H3,(H,15,16,19);3-5H,6H2,1-2H3;3-6H,7H2,1-2H3;2*2-5H,6H2,1H3,(H,14,15,16);2-4H,5H2,1H3,(H,12,13,14);1H.

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

4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 1635.21 g/mol, XLogP of 16.13, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloroindazol-2-yl)methylsulfanyl]-2-methyl-1H-pyrimidin-6-one;2-[(3-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 160801376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).