4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol

C54H68BrCl4N11O4S2 — CID 159118905

About 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol

4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol (PubChem CID 159118905) has the molecular formula C54H68BrCl4N11O4S2 and a molecular weight of 1223.07 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol
• PubChem CID: 159118905
• Molecular Formula: C54H68BrCl4N11O4S2
• Molecular Weight: 1223.07 g/mol
• Exact Mass: 1219.30
• IUPAC Name: 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol
• SMILES: C.C.C.Cc1cc(Br)cc(Cl)c1N.OC1CCNCC1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CCC(O)CC4)nc(C)n3)s2)c(Cl)c1
• InChI: InChI=1S/C22H24ClN5O2S.C17H14Cl2N4OS.C7H7BrClN.C5H11NO.3CH4/c1-13-4-3-5-17(23)16(13)10-18(30)19-12-24-22(31-19)27-20-11-21(26-14(2)25-20)28-8-6-15(29)7-9-28;1-9-4-3-5-12(18)11(9)6-13(24)14-8-20-17(25-14)23-16-7-15(19)21-10(2)22-16;1-4-2-5(8)3-6(9)7(4)10;7-5-1-3-6-4-2-5;;;/h3-5,11-12,15,29H,6-10H2,1-2H3,(H,24,25,26,27);3-5,7-8H,6H2,1-2H3,(H,20,21,22,23);2-3H,10H2,1H3;5-7H,1-4H2;3*1H4/i2*3D
• InChIKey: KFKYWGOXIIQWKM-RVCHVJPBSA-N
• XLogP: 13.99
• TPSA: 217.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.07
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol?

The IUPAC name of 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol (CID 159118905) is 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol.

What is the SMILES notation for 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol?

The canonical SMILES for 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol is C.C.C.Cc1cc(Br)cc(Cl)c1N.OC1CCNCC1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CCC(O)CC4)nc(C)n3)s2)c(Cl)c1.

What is the InChIKey of 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol?

The InChIKey is KFKYWGOXIIQWKM-RVCHVJPBSA-N. The full InChI is InChI=1S/C22H24ClN5O2S.C17H14Cl2N4OS.C7H7BrClN.C5H11NO.3CH4/c1-13-4-3-5-17(23)16(13)10-18(30)19-12-24-22(31-19)27-20-11-21(26-14(2)25-20)28-8-6-15(29)7-9-28;1-9-4-3-5-12(18)11(9)6-13(24)14-8-20-17(25-14)23-16-7-15(19)21-10(2)22-16;1-4-2-5(8)3-6(9)7(4)10;7-5-1-3-6-4-2-5;;;/h3-5,11-12,15,29H,6-10H2,1-2H3,(H,24,25,26,27);3-5,7-8H,6H2,1-2H3,(H,20,21,22,23);2-3H,10H2,1H3;5-7H,1-4H2;3*1H4/i2*3D;;;;;.

What are the key properties of 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol?

4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol has a molecular weight of 1223.07 g/mol, XLogP of 13.99, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-methylaniline;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;methane;piperidin-4-ol is sourced from PubChem (CID 159118905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).