2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride

C84H114Cl4N24O6S6 — CID 160606743

About 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride

2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride (PubChem CID 160606743) has the molecular formula C84H114Cl4N24O6S6 and a molecular weight of 1890.21 g/mol. Its IUPAC name is 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride
• PubChem CID: 160606743
• Molecular Formula: C84H114Cl4N24O6S6
• Molecular Weight: 1890.21 g/mol
• Exact Mass: 1886.64
• IUPAC Name: 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride
• SMILES: C.C.C.C.C.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)cn2)CC1.CCc1noc(CC)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2ncccn2)n1.Cc1cc(C)nc(SCc2cncnc2)n1.Cc1cnc(SCc2c(Cl)cncc2Cl)[nH]c1=O.Cl
• InChI: InChI=1S/C17H22ClN5OS.C17H23N5OS.C13H17N3O2S.C11H9Cl2N3OS.C11H12N4S.C10H10N4OS.5CH4.ClH/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;1-3-21-6-8-22(9-7-21)15-5-4-14(11-18-15)12-24-17-19-13(2)10-16(23)20-17;1-4-10-9(11(5-2)18-16-10)7-19-13-14-8(3)6-12(17)15-13;1-6-2-15-11(16-10(6)17)18-5-7-8(12)3-14-4-9(7)13;1-8-3-9(2)15-11(14-8)16-6-10-4-12-7-13-5-10;1-7-5-9(15)14-10(13-7)16-6-8-11-3-2-4-12-8;;;;;;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20,23);6H,4-5,7H2,1-3H3,(H,14,15,17);2-4H,5H2,1H3,(H,15,16,17);3-5,7H,6H2,1-2H3;2-5H,6H2,1H3,(H,13,14,15);5*1H4;1H
• InChIKey: CWHDRHPFZSHUDI-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 383.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.21
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride?

The IUPAC name of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride (CID 160606743) is 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride.

What is the SMILES notation for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride?

The canonical SMILES for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride is C.C.C.C.C.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)cn2)CC1.CCc1noc(CC)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(SCc2ncccn2)n1.Cc1cc(C)nc(SCc2cncnc2)n1.Cc1cnc(SCc2c(Cl)cncc2Cl)[nH]c1=O.Cl.

What is the InChIKey of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride?

The InChIKey is CWHDRHPFZSHUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS.C17H23N5OS.C13H17N3O2S.C11H9Cl2N3OS.C11H12N4S.C10H10N4OS.5CH4.ClH/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;1-3-21-6-8-22(9-7-21)15-5-4-14(11-18-15)12-24-17-19-13(2)10-16(23)20-17;1-4-10-9(11(5-2)18-16-10)7-19-13-14-8(3)6-12(17)15-13;1-6-2-15-11(16-10(6)17)18-5-7-8(12)3-14-4-9(7)13;1-8-3-9(2)15-11(14-8)16-6-10-4-12-7-13-5-10;1-7-5-9(15)14-10(13-7)16-6-8-11-3-2-4-12-8;;;;;;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20,23);6H,4-5,7H2,1-3H3,(H,14,15,17);2-4H,5H2,1H3,(H,15,16,17);3-5,7H,6H2,1-2H3;2-5H,6H2,1H3,(H,13,14,15);5*1H4;1H.

What are the key properties of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride?

2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 1890.21 g/mol, XLogP of 16.96, 24 rotatable bonds, 5 hydrogen bond donors, and 31 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-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one;2-[(3,5-diethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;4,6-dimethyl-2-(pyrimidin-5-ylmethylsulfanyl)pyrimidine;2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;methane;4-methyl-2-(pyrimidin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 160606743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).