ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C24H21F3N4O3 — CID 162579575

About ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 162579575) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 162579575
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: C=COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCN)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C24H21F3N4O3/c1-3-34-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23(33)30(12-11-28)21(20)17-9-7-16(14-29)8-10-17/h3-10,13,21H,1,11-12,28H2,2H3
• InChIKey: WVXFZKXITNBBCT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 162579575) is ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is C=COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCN)C1c1ccc(C#N)cc1.

What is the InChIKey of ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is WVXFZKXITNBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-3-34-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23(33)30(12-11-28)21(20)17-9-7-16(14-29)8-10-17/h3-10,13,21H,1,11-12,28H2,2H3.

What are the key properties of ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).