2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid

C27H27F5N2O4 — CID 19781780

About 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid

2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid (PubChem CID 19781780) has the molecular formula C27H27F5N2O4 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid
• PubChem CID: 19781780
• Molecular Formula: C27H27F5N2O4
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid
• SMILES: CCCCc1nc(C)c(C(F)(F)C(F)(F)F)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C)c1
• InChI: InChI=1S/C27H27F5N2O4/c1-4-5-11-21-33-17(3)22(26(28,29)27(30,31)32)24(35)34(21)15-18-12-13-20(16(2)14-18)38-23(25(36)37)19-9-7-6-8-10-19/h6-10,12-14,23H,4-5,11,15H2,1-3H3,(H,36,37)
• InChIKey: WVPNFQCTLAGSCJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid?

The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid (CID 19781780) is 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid.

What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid?

The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid is CCCCc1nc(C)c(C(F)(F)C(F)(F)F)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C)c1.

What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid?

The InChIKey is WVPNFQCTLAGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N2O4/c1-4-5-11-21-33-17(3)22(26(28,29)27(30,31)32)24(35)34(21)15-18-12-13-20(16(2)14-18)38-23(25(36)37)19-9-7-6-8-10-19/h6-10,12-14,23H,4-5,11,15H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid?

2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid has a molecular weight of 538.51 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).