1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone

C86H70Cl2F6N20O5S3 — CID 158876197

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone (PubChem CID 158876197) has the molecular formula C86H70Cl2F6N20O5S3 and a molecular weight of 1744.74 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone
• PubChem CID: 158876197
• Molecular Formula: C86H70Cl2F6N20O5S3
• Molecular Weight: 1744.74 g/mol
• Exact Mass: 1742.43
• IUPAC Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone
• SMILES: CN(c1cncnc1)c1cc(C(=O)Cc2ncccc2F)ccc1F.CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2nccs2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(F)cn2)c1.Cc1csc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)n1.Cc1nc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)sc1F
• InChI: InChI=1S/2C18H14F2N4O.C17H15ClN4OS.C17H14F2N4OS.C16H13ClN4OS/c1-24(17-9-21-11-22-10-17)16-5-12(4-14(20)6-16)18(25)7-15-3-2-13(19)8-23-15;1-24(13-9-21-11-22-10-13)17-7-12(4-5-15(17)20)18(25)8-16-14(19)3-2-6-23-16;1-11-9-24-17(21-11)6-16(23)12-3-13(18)5-14(4-12)22(2)15-7-19-10-20-8-15;1-10-17(19)25-16(22-10)6-15(24)11-3-12(18)5-13(4-11)23(2)14-7-20-9-21-8-14;1-21(14-8-18-10-19-9-14)13-5-11(4-12(17)6-13)15(22)7-16-20-2-3-23-16/h2-6,8-11H,7H2,1H3;2-7,9-11H,8H2,1H3;3-5,7-10H,6H2,1-2H3;3-5,7-9H,6H2,1-2H3;2-6,8-10H,7H2,1H3
• InChIKey: JCLQGUBYDAGURN-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 294.90 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.74
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone?

The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone (CID 158876197) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone.

What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone?

The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone is CN(c1cncnc1)c1cc(C(=O)Cc2ncccc2F)ccc1F.CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2nccs2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(F)cn2)c1.Cc1csc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)n1.Cc1nc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)sc1F.

What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone?

The InChIKey is JCLQGUBYDAGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F2N4O.C17H15ClN4OS.C17H14F2N4OS.C16H13ClN4OS/c1-24(17-9-21-11-22-10-17)16-5-12(4-14(20)6-16)18(25)7-15-3-2-13(19)8-23-15;1-24(13-9-21-11-22-10-13)17-7-12(4-5-15(17)20)18(25)8-16-14(19)3-2-6-23-16;1-11-9-24-17(21-11)6-16(23)12-3-13(18)5-14(4-12)22(2)15-7-19-10-20-8-15;1-10-17(19)25-16(22-10)6-15(24)11-3-12(18)5-13(4-11)23(2)14-7-20-9-21-8-14;1-21(14-8-18-10-19-9-14)13-5-11(4-12(17)6-13)15(22)7-16-20-2-3-23-16/h2-6,8-11H,7H2,1H3;2-7,9-11H,8H2,1H3;3-5,7-10H,6H2,1-2H3;3-5,7-9H,6H2,1-2H3;2-6,8-10H,7H2,1H3.

What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone?

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone has a molecular weight of 1744.74 g/mol, XLogP of 18.27, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-2-pyridinyl)ethanone;1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 158876197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).