2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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
C88H92Cl8N24O7S8 — CID 159539415
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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
SMILESCC(=O)Oc1cc(C)nc(SCc2c(C)cncc2Cl)n1.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCc1noc(CC)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=S)nc(SCc2c(Cl)cncc2Cl)[nH]1.Cc1cc(C)nc(SCc2cncnc2)n1.Cc1cnc(SCc2c(Cl)cncc2Cl)[nH]c1=O.[2H]C(Sc1nc(C)cc(=O)[nH]1)c1c(Cl)cncc1Cl
InChIInChI=1S/C17H22ClN5OS.C14H14ClN3O2S.C13H17N3O2S.2C11H9Cl2N3OS.C11H9Cl2N3S2.C11H12N4S/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;1-8-5-16-6-12(15)11(8)7-21-14-17-9(2)4-13(18-14)20-10(3)19;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;2*1-6-2-10(17)16-11(15-6)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/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);4-6H,7H2,1-3H3;6H,4-5,7H2,1-3H3,(H,14,15,17);3*2-4H,5H2,1H3,(H,15,16,17);3-5,7H,6H2,1-2H3/i;;;;5D;;
InChIKeyMDZWMZNMFZDIBQ-NGDOIYBVSA-N
MW2139.03 g/mol
LogP21.17
Rot. Bonds26
About 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 (PubChem CID 159539415) has the molecular formula C88H92Cl8N24O7S8 and a molecular weight of 2139.03 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-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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.
Molecular Properties
| Compound Name | 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 |
|---|---|
| PubChem CID | 159539415 |
| Molecular Formula | C88H92Cl8N24O7S8 |
| Molecular Weight | 2139.03 g/mol |
| Exact Mass | 2133.29 |
| IUPAC Name | 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 |
| SMILES | CC(=O)Oc1cc(C)nc(SCc2c(C)cncc2Cl)n1.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCc1noc(CC)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=S)nc(SCc2c(Cl)cncc2Cl)[nH]1.Cc1cc(C)nc(SCc2cncnc2)n1.Cc1cnc(SCc2c(Cl)cncc2Cl)[nH]c1=O.[2H]C(Sc1nc(C)cc(=O)[nH]1)c1c(Cl)cncc1Cl |
| InChI | InChI=1S/C17H22ClN5OS.C14H14ClN3O2S.C13H17N3O2S.2C11H9Cl2N3OS.C11H9Cl2N3S2.C11H12N4S/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;1-8-5-16-6-12(15)11(8)7-21-14-17-9(2)4-13(18-14)20-10(3)19;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;2*1-6-2-10(17)16-11(15-6)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/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);4-6H,7H2,1-3H3;6H,4-5,7H2,1-3H3,(H,14,15,17);3*2-4H,5H2,1H3,(H,15,16,17);3-5,7H,6H2,1-2H3/i;;;;5D;; |
| InChIKey | MDZWMZNMFZDIBQ-NGDOIYBVSA-N |
| XLogP | 21.17 |
| TPSA | 412.28 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2139.03 |
| LogP ≤ 5 | 21.17 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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?
The IUPAC name of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 (CID 159539415) is 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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.
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-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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?
The canonical SMILES for 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 is CC(=O)Oc1cc(C)nc(SCc2c(C)cncc2Cl)n1.CCN1CCN(c2ccc(CSc3nc(C)cc(=O)[nH]3)c(Cl)n2)CC1.CCc1noc(CC)c1CSc1nc(C)cc(=O)[nH]1.Cc1cc(=S)nc(SCc2c(Cl)cncc2Cl)[nH]1.Cc1cc(C)nc(SCc2cncnc2)n1.Cc1cnc(SCc2c(Cl)cncc2Cl)[nH]c1=O.[2H]C(Sc1nc(C)cc(=O)[nH]1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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?
The InChIKey is MDZWMZNMFZDIBQ-NGDOIYBVSA-N. The full InChI is InChI=1S/C17H22ClN5OS.C14H14ClN3O2S.C13H17N3O2S.2C11H9Cl2N3OS.C11H9Cl2N3S2.C11H12N4S/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;1-8-5-16-6-12(15)11(8)7-21-14-17-9(2)4-13(18-14)20-10(3)19;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;2*1-6-2-10(17)16-11(15-6)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/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,21,24);4-6H,7H2,1-3H3;6H,4-5,7H2,1-3H3,(H,14,15,17);3*2-4H,5H2,1H3,(H,15,16,17);3-5,7H,6H2,1-2H3/i;;;;5D;;.
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-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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-[[2-chloro-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;[2-[(3-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 has a molecular weight of 2139.03 g/mol, XLogP of 21.17, 26 rotatable bonds, 5 hydrogen bond donors, and 34 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-chloro-5-methyl-4-pyridinyl)methylsulfanyl]-6-methylpyrimidin-4-yl] acetate;2-[deuterio-(3,5-dichloro-4-pyridinyl)methyl]sulfanyl-4-methyl-1H-pyrimidin-6-one;2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6-methyl-1H-pyrimidine-4-thione;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 is sourced from PubChem (CID 159539415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159539415 — identifiers, structure, computed properties (public domain)
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