2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid

C31H29F3N2O4 — CID 19781798

IUPAC2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C31H29F3N2O4/c1-3-4-14-26-35-20(2)27(24-12-8-9-13-25(24)31(32,33)34)29(37)36(26)19-21-15-17-23(18-16-21)40-28(30(38)39)22-10-6-5-7-11-22/h5-13,15-18,28H,3-4,14,19H2,1-2H3,(H,38,39)
InChIKeyWJFBYDJGAFHZGY-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.83
Rot. Bonds10

About 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid

2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid (PubChem CID 19781798) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid
PubChem CID19781798
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Name2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C31H29F3N2O4/c1-3-4-14-26-35-20(2)27(24-12-8-9-13-25(24)31(32,33)34)29(37)36(26)19-21-15-17-23(18-16-21)40-28(30(38)39)22-10-6-5-7-11-22/h5-13,15-18,28H,3-4,14,19H2,1-2H3,(H,38,39)
InChIKeyWJFBYDJGAFHZGY-UHFFFAOYSA-N
XLogP6.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid (CID 19781798) is 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid is CCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is WJFBYDJGAFHZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c1-3-4-14-26-35-20(2)27(24-12-8-9-13-25(24)31(32,33)34)29(37)36(26)19-21-15-17-23(18-16-21)40-28(30(38)39)22-10-6-5-7-11-22/h5-13,15-18,28H,3-4,14,19H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid?
2-[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 550.58 g/mol, XLogP of 6.83, 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-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).