4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

C22H20FN3O3 — CID 66615835

IUPAC4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1)C(=O)O
InChIInChI=1S/C22H20FN3O3/c1-22(2,20(28)29)11-19(27)15-8-6-14(7-9-15)16-12-24-21(25-13-16)26-18-5-3-4-17(23)10-18/h3-10,12-13H,11H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyLEHXEYUODFJLGP-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.71
Rot. Bonds7

About 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 66615835) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID66615835
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1)C(=O)O
InChIInChI=1S/C22H20FN3O3/c1-22(2,20(28)29)11-19(27)15-8-6-14(7-9-15)16-12-24-21(25-13-16)26-18-5-3-4-17(23)10-18/h3-10,12-13H,11H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyLEHXEYUODFJLGP-UHFFFAOYSA-N
XLogP4.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 66615835) is 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is LEHXEYUODFJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-22(2,20(28)29)11-19(27)15-8-6-14(7-9-15)16-12-24-21(25-13-16)26-18-5-3-4-17(23)10-18/h3-10,12-13H,11H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 393.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 66615835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).