3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

C30H22F3N3O5 — CID 59411350

About 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 59411350) has the molecular formula C30H22F3N3O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 59411350
• Molecular Formula: C30H22F3N3O5
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2ccc(C#N)cc2)N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H22F3N3O5/c1-18-26(28(39)40)27(22-12-9-20(16-34)10-13-22)35(17-21-7-5-19(6-8-21)11-14-25(37)38)29(41)36(18)24-4-2-3-23(15-24)30(31,32)33/h2-15,27H,17H2,1H3,(H,37,38)(H,39,40)/b14-11+
• InChIKey: AOHVXOPOXMAPMH-SDNWHVSQSA-N
• XLogP: 6.22
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (CID 59411350) is 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The InChIKey is AOHVXOPOXMAPMH-SDNWHVSQSA-N. The full InChI is InChI=1S/C30H22F3N3O5/c1-18-26(28(39)40)27(22-12-9-20(16-34)10-13-22)35(17-21-7-5-19(6-8-21)11-14-25(37)38)29(41)36(18)24-4-2-3-23(15-24)30(31,32)33/h2-15,27H,17H2,1H3,(H,37,38)(H,39,40)/b14-11+.

What are the key properties of 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 561.52 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59411350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).