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

C24H27FN2O5 — CID 110846709

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

methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846709) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846709
• Molecular Formula: C24H27FN2O5
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.19
• IUPAC Name: methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)ccc1OCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O5/c1-5-31-19-12-15(10-11-18(19)32-13-16-8-6-7-9-17(16)25)22-20(23(28)30-4)21(14(2)3)26-24(29)27-22/h6-12,14,22H,5,13H2,1-4H3,(H2,26,27,29)
• InChIKey: CAOPNKXHILNOKS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846709) is methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)ccc1OCc1ccccc1F.

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

The InChIKey is CAOPNKXHILNOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-5-31-19-12-15(10-11-18(19)32-13-16-8-6-7-9-17(16)25)22-20(23(28)30-4)21(14(2)3)26-24(29)27-22/h6-12,14,22H,5,13H2,1-4H3,(H2,26,27,29).

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

methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).