2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C45H53Cl4N13O3S3 — CID 157334995

About 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 157334995) has the molecular formula C45H53Cl4N13O3S3 and a molecular weight of 1062.02 g/mol. Its IUPAC name is 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
• PubChem CID: 157334995
• Molecular Formula: C45H53Cl4N13O3S3
• Molecular Weight: 1062.02 g/mol
• Exact Mass: 1059.23
• IUPAC Name: 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
• SMILES: CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCN1CCN(c2nc(Cl)ccc2CSc2nc(C)cc(=O)[nH]2)CC1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2Cl)n1
• InChI: InChI=1S/2C17H22ClN5OS.C11H9Cl2N3OS/c1-3-22-6-8-23(9-7-22)14-5-4-13(16(18)20-14)11-25-17-19-12(2)10-15(24)21-17;1-3-22-6-8-23(9-7-22)16-13(4-5-14(18)20-16)11-25-17-19-12(2)10-15(24)21-17;1-6-4-9(17)16-11(14-6)18-5-7-2-3-8(12)15-10(7)13/h2*4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);2-4H,5H2,1H3,(H,14,16,17)
• InChIKey: BFSUQRICFWDGSX-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 188.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.02
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 157334995) is 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCN1CCN(c2nc(Cl)ccc2CSc2nc(C)cc(=O)[nH]2)CC1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2Cl)n1.

What is the InChIKey of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?

The InChIKey is BFSUQRICFWDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22ClN5OS.C11H9Cl2N3OS/c1-3-22-6-8-23(9-7-22)14-5-4-13(16(18)20-14)11-25-17-19-12(2)10-15(24)21-17;1-3-22-6-8-23(9-7-22)16-13(4-5-14(18)20-16)11-25-17-19-12(2)10-15(24)21-17;1-6-4-9(17)16-11(14-6)18-5-7-2-3-8(12)15-10(7)13/h2*4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);2-4H,5H2,1H3,(H,14,16,17).

What are the key properties of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?

2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 1062.02 g/mol, XLogP of 8.19, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[[6-chloro-2-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 157334995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).