1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C102H85BrCl3F16N15O17 — CID 162227105

About 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 162227105) has the molecular formula C102H85BrCl3F16N15O17 and a molecular weight of 2283.12 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 162227105
• Molecular Formula: C102H85BrCl3F16N15O17
• Molecular Weight: 2283.12 g/mol
• Exact Mass: 2279.42
• IUPAC Name: 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)c(N)c(N)n(C)c2=O)cc1.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cc(OC(F)(F)F)ccc2F)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cc(OC(F)(F)F)ccc4F)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.O=C(O)Cc1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C29H23ClF4N4O4.C23H19F4N3O4.C21H15ClF4N4O3.C13H16N4O3.C9H6F4O3.C7H6BrCl/c1-36-26-25(27(39)38(28(36)40)16-18-5-9-21(41-2)10-6-18)37(15-17-3-7-20(30)8-4-17)24(35-26)14-19-13-22(11-12-23(19)31)42-29(32,33)34;1-29-20-18(21(31)30(22(29)32)12-13-3-5-16(33-2)6-4-13)11-15(28-20)9-14-10-17(7-8-19(14)24)34-23(25,26)27;1-29-18-17(19(31)28-20(29)32)30(10-11-2-4-13(22)5-3-11)16(27-18)9-12-8-14(6-7-15(12)23)33-21(24,25)26;1-16-11(15)10(14)12(18)17(13(16)19)7-8-3-5-9(20-2)6-4-8;10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15;8-5-6-1-3-7(9)4-2-6/h3-13H,14-16H2,1-2H3;3-8,10H,9,11-12H2,1-2H3;2-8H,9-10H2,1H3,(H,28,31,32);3-6H,7,14-15H2,1-2H3;1-3H,4H2,(H,14,15);1-4H,5H2
• InChIKey: ZUXFOCJTKZCJLQ-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 388.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.12
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 162227105) is 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c(N)c(N)n(C)c2=O)cc1.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cc(OC(F)(F)F)ccc2F)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cc(OC(F)(F)F)ccc4F)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.O=C(O)Cc1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ZUXFOCJTKZCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N4O4.C23H19F4N3O4.C21H15ClF4N4O3.C13H16N4O3.C9H6F4O3.C7H6BrCl/c1-36-26-25(27(39)38(28(36)40)16-18-5-9-21(41-2)10-6-18)37(15-17-3-7-20(30)8-4-17)24(35-26)14-19-13-22(11-12-23(19)31)42-29(32,33)34;1-29-20-18(21(31)30(22(29)32)12-13-3-5-16(33-2)6-4-13)11-15(28-20)9-14-10-17(7-8-19(14)24)34-23(25,26)27;1-29-18-17(19(31)28-20(29)32)30(10-11-2-4-13(22)5-3-11)16(27-18)9-12-8-14(6-7-15(12)23)33-21(24,25)26;1-16-11(15)10(14)12(18)17(13(16)19)7-8-3-5-9(20-2)6-4-8;10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15;8-5-6-1-3-7(9)4-2-6/h3-13H,14-16H2,1-2H3;3-8,10H,9,11-12H2,1-2H3;2-8H,9-10H2,1H3,(H,28,31,32);3-6H,7,14-15H2,1-2H3;1-3H,4H2,(H,14,15);1-4H,5H2.

What are the key properties of 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 2283.12 g/mol, XLogP of 17.90, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-chlorobenzene;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione;5,6-diamino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162227105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).