(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C27H24F2N2O4 — CID 91024280

About (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91024280) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91024280
• Molecular Formula: C27H24F2N2O4
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(CCC2=NC(=O)NC(c3ccc(F)cc3)C2C(=O)OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C27H24F2N2O4/c1-34-22-12-5-17(6-13-22)7-14-23-24(26(32)35-16-18-3-2-4-21(29)15-18)25(31-27(33)30-23)19-8-10-20(28)11-9-19/h2-6,8-13,15,24-25H,7,14,16H2,1H3,(H,31,33)
• InChIKey: UKLQRQCOXVYIMF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91024280) is (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(CCC2=NC(=O)NC(c3ccc(F)cc3)C2C(=O)OCc2cccc(F)c2)cc1.

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

The InChIKey is UKLQRQCOXVYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-34-22-12-5-17(6-13-22)7-14-23-24(26(32)35-16-18-3-2-4-21(29)15-18)25(31-27(33)30-23)19-8-10-20(28)11-9-19/h2-6,8-13,15,24-25H,7,14,16H2,1H3,(H,31,33).

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

(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91024280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).