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

C25H29FN2O5 — CID 110846728

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

ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846728) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846728
• Molecular Formula: C25H29FN2O5
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.21
• IUPAC Name: ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OCc2ccc(F)cc2)c(OCC)c1
• InChI: InChI=1S/C25H29FN2O5/c1-5-31-20-13-17(9-12-19(20)33-14-16-7-10-18(26)11-8-16)23-21(24(29)32-6-2)22(15(3)4)27-25(30)28-23/h7-13,15,23H,5-6,14H2,1-4H3,(H2,27,28,30)
• InChIKey: ICSQUROHKZHVLN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846728) is ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OCc2ccc(F)cc2)c(OCC)c1.

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

The InChIKey is ICSQUROHKZHVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-5-31-20-13-17(9-12-19(20)33-14-16-7-10-18(26)11-8-16)23-21(24(29)32-6-2)22(15(3)4)27-25(30)28-23/h7-13,15,23H,5-6,14H2,1-4H3,(H2,27,28,30).

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

ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).