ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H31FN2O5 — CID 110846734

About ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846734) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846734
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OCC)C(c2ccc(OCc3ccc(F)cc3)c(OCC)c2)NC(=O)N1
• InChI: InChI=1S/C26H31FN2O5/c1-4-7-8-20-23(25(30)33-6-3)24(29-26(31)28-20)18-11-14-21(22(15-18)32-5-2)34-16-17-9-12-19(27)13-10-17/h9-15,24H,4-8,16H2,1-3H3,(H2,28,29,31)
• InChIKey: UUOPPKSDRUWFPJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846734) is ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(OCc3ccc(F)cc3)c(OCC)c2)NC(=O)N1.

What is the InChIKey of ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UUOPPKSDRUWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-4-7-8-20-23(25(30)33-6-3)24(29-26(31)28-20)18-11-14-21(22(15-18)32-5-2)34-16-17-9-12-19(27)13-10-17/h9-15,24H,4-8,16H2,1-3H3,(H2,28,29,31).

What are the key properties of ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).