2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole

C84H96Cl4F4N18O3S7 — CID 159695349

About 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole

2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole (PubChem CID 159695349) has the molecular formula C84H96Cl4F4N18O3S7 and a molecular weight of 1848.09 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole
• PubChem CID: 159695349
• Molecular Formula: C84H96Cl4F4N18O3S7
• Molecular Weight: 1848.09 g/mol
• Exact Mass: 1844.46
• IUPAC Name: 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole
• SMILES: CCc1cncc(CC)c1CSc1nc(C(C)(F)F)cc(=O)[nH]1.CCc1cncc(CC)c1CSc1nc(C)cc(C)n1.CCc1cncc(Cl)c1CSc1nc(C(C)(F)F)cc(=O)[nH]1.CCc1cncc(Cl)c1CSc1nc(C)cc(C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ccnc2Cl)n1.Cc1cc(C)nc(SCc2scnc2C(C)C)n1
• InChI: InChI=1S/C16H19F2N3OS.C16H21N3S.C14H14ClF2N3OS.C14H16ClN3S.C13H17N3S2.C11H9Cl2N3OS/c1-4-10-7-19-8-11(5-2)12(10)9-23-15-20-13(16(3,17)18)6-14(22)21-15;1-5-13-8-17-9-14(6-2)15(13)10-20-16-18-11(3)7-12(4)19-16;1-3-8-5-18-6-10(15)9(8)7-22-13-19-11(14(2,16)17)4-12(21)20-13;1-4-11-6-16-7-13(15)12(11)8-19-14-17-9(2)5-10(3)18-14;1-8(2)12-11(18-7-14-12)6-17-13-15-9(3)5-10(4)16-13;1-6-4-9(17)16-11(15-6)18-5-7-8(12)2-3-14-10(7)13/h6-8H,4-5,9H2,1-3H3,(H,20,21,22);7-9H,5-6,10H2,1-4H3;4-6H,3,7H2,1-2H3,(H,19,20,21);5-7H,4,8H2,1-3H3;5,7-8H,6H2,1-4H3;2-4H,5H2,1H3,(H,15,16,17)
• InChIKey: MWYAAUKZNYKECP-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 291.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.09
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	3
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 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole?

The IUPAC name of 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole (CID 159695349) is 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole.

What is the SMILES notation for 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole?

The canonical SMILES for 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole is CCc1cncc(CC)c1CSc1nc(C(C)(F)F)cc(=O)[nH]1.CCc1cncc(CC)c1CSc1nc(C)cc(C)n1.CCc1cncc(Cl)c1CSc1nc(C(C)(F)F)cc(=O)[nH]1.CCc1cncc(Cl)c1CSc1nc(C)cc(C)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)ccnc2Cl)n1.Cc1cc(C)nc(SCc2scnc2C(C)C)n1.

What is the InChIKey of 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole?

The InChIKey is MWYAAUKZNYKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS.C16H21N3S.C14H14ClF2N3OS.C14H16ClN3S.C13H17N3S2.C11H9Cl2N3OS/c1-4-10-7-19-8-11(5-2)12(10)9-23-15-20-13(16(3,17)18)6-14(22)21-15;1-5-13-8-17-9-14(6-2)15(13)10-20-16-18-11(3)7-12(4)19-16;1-3-8-5-18-6-10(15)9(8)7-22-13-19-11(14(2,16)17)4-12(21)20-13;1-4-11-6-16-7-13(15)12(11)8-19-14-17-9(2)5-10(3)18-14;1-8(2)12-11(18-7-14-12)6-17-13-15-9(3)5-10(4)16-13;1-6-4-9(17)16-11(15-6)18-5-7-8(12)2-3-14-10(7)13/h6-8H,4-5,9H2,1-3H3,(H,20,21,22);7-9H,5-6,10H2,1-4H3;4-6H,3,7H2,1-2H3,(H,19,20,21);5-7H,4,8H2,1-3H3;5,7-8H,6H2,1-4H3;2-4H,5H2,1H3,(H,15,16,17).

What are the key properties of 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole?

2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 1848.09 g/mol, XLogP of 22.42, 27 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3-chloro-5-ethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one;2-[(3,5-diethyl-4-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).