1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C63H79BrF9N11O15Si2 — CID 160803037

About 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 160803037) has the molecular formula C63H79BrF9N11O15Si2 and a molecular weight of 1537.44 g/mol. Its IUPAC name is 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 160803037
• Molecular Formula: C63H79BrF9N11O15Si2
• Molecular Weight: 1537.44 g/mol
• Exact Mass: 1535.43
• IUPAC Name: 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: CCCCBr.CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
• InChI: InChI=1S/C23H31F3N4O5Si.C19H23F3N4O5Si.C17H16F3N3O5.C4H9Br/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26;1-25-15-14(16(27)24-17(25)28)26(11-29-8-9-32(2,3)4)18(23-15)30-12-6-5-7-13(10-12)31-19(20,21)22;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20;1-2-3-4-5/h8-10,14H,6-7,11-13,15H2,1-5H3;5-7,10H,8-9,11H2,1-4H3,(H,24,27,28);2,4-5,8,24H,3,6-7,9H2,1H3;2-4H2,1H3
• InChIKey: SDIHXIPUEJTCOQ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 284.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.44
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The IUPAC name of 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 160803037) is 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCCBr.CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.

What is the InChIKey of 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is SDIHXIPUEJTCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O5Si.C19H23F3N4O5Si.C17H16F3N3O5.C4H9Br/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26;1-25-15-14(16(27)24-17(25)28)26(11-29-8-9-32(2,3)4)18(23-15)30-12-6-5-7-13(10-12)31-19(20,21)22;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20;1-2-3-4-5/h8-10,14H,6-7,11-13,15H2,1-5H3;5-7,10H,8-9,11H2,1-4H3,(H,24,27,28);2,4-5,8,24H,3,6-7,9H2,1H3;2-4H2,1H3.

What are the key properties of 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 1537.44 g/mol, XLogP of 11.80, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromobutane;1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 160803037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).