prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C25H21F3N4O5 — CID 59411300

About prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 59411300) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 59411300
• Molecular Formula: C25H21F3N4O5
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.15
• IUPAC Name: prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NO)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C25H21F3N4O5/c1-3-11-37-23(34)21-15(2)32(19-6-4-5-18(12-19)25(26,27)28)24(35)31(14-20(33)30-36)22(21)17-9-7-16(13-29)8-10-17/h3-10,12,22,36H,1,11,14H2,2H3,(H,30,33)
• InChIKey: IWDUOQNZLRANGH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 59411300) is prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NO)C1c1ccc(C#N)cc1.

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

The InChIKey is IWDUOQNZLRANGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-3-11-37-23(34)21-15(2)32(19-6-4-5-18(12-19)25(26,27)28)24(35)31(14-20(33)30-36)22(21)17-9-7-16(13-29)8-10-17/h3-10,12,22,36H,1,11,14H2,2H3,(H,30,33).

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

prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 514.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 59411300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).