ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate

C29H31BrF4N2O4 — CID 156647170

About ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate

ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate (PubChem CID 156647170) has the molecular formula C29H31BrF4N2O4 and a molecular weight of 627.47 g/mol. Its IUPAC name is ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate.

Molecular Properties

• Compound Name: ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate
• PubChem CID: 156647170
• Molecular Formula: C29H31BrF4N2O4
• Molecular Weight: 627.47 g/mol
• Exact Mass: 626.14
• IUPAC Name: ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate
• SMILES: CCOC(=O)CCCCC(C)(Cn1c(=O)c(Br)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C29H31BrF4N2O4/c1-4-40-24(37)15-8-9-16-28(3,20-11-6-5-7-12-20)18-36-26(38)25(30)19(2)35(27(36)39)17-21-22(29(32,33)34)13-10-14-23(21)31/h5-7,10-14H,4,8-9,15-18H2,1-3H3
• InChIKey: HJMLLCNJOMSURT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 70.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.47
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate?

The IUPAC name of ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate (CID 156647170) is ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate.

What is the SMILES notation for ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate?

The canonical SMILES for ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate is CCOC(=O)CCCCC(C)(Cn1c(=O)c(Br)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

What is the InChIKey of ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate?

The InChIKey is HJMLLCNJOMSURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF4N2O4/c1-4-40-24(37)15-8-9-16-28(3,20-11-6-5-7-12-20)18-36-26(38)25(30)19(2)35(27(36)39)17-21-22(29(32,33)34)13-10-14-23(21)31/h5-7,10-14H,4,8-9,15-18H2,1-3H3.

What are the key properties of ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate?

ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate has a molecular weight of 627.47 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-6-methyl-6-phenylheptanoate is sourced from PubChem (CID 156647170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).