[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate

C32H28F2N4O8 — CID 121331871

About [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate

[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate (PubChem CID 121331871) has the molecular formula C32H28F2N4O8 and a molecular weight of 634.59 g/mol. Its IUPAC name is [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate.

Molecular Properties

• Compound Name: [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate
• PubChem CID: 121331871
• Molecular Formula: C32H28F2N4O8
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.19
• IUPAC Name: [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate
• SMILES: CCn1cc(OC(=O)Nc2ccc(Oc3ccnc4cc(OCCOC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C32H28F2N4O8/c1-4-37-18-29(30(39)38(32(37)41)21-8-5-19(33)6-9-21)46-31(40)36-20-7-10-26(23(34)15-20)45-25-11-12-35-24-17-28(44-14-13-42-2)27(43-3)16-22(24)25/h5-12,15-18H,4,13-14H2,1-3H3,(H,36,40)
• InChIKey: BCBBWRXNNGLOFU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 132.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate?

The IUPAC name of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate (CID 121331871) is [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate.

What is the SMILES notation for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate?

The canonical SMILES for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate is CCn1cc(OC(=O)Nc2ccc(Oc3ccnc4cc(OCCOC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate?

The InChIKey is BCBBWRXNNGLOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O8/c1-4-37-18-29(30(39)38(32(37)41)21-8-5-19(33)6-9-21)46-31(40)36-20-7-10-26(23(34)15-20)45-25-11-12-35-24-17-28(44-14-13-42-2)27(43-3)16-22(24)25/h5-12,15-18H,4,13-14H2,1-3H3,(H,36,40).

What are the key properties of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate?

[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate has a molecular weight of 634.59 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate is sourced from PubChem (CID 121331871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).