2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid

C28H33N3O3 — CID 50995183

IUPAC2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCC(Oc3ccccc3)C2)nc1-c1ccc(C)cc1
InChIInChI=1S/C28H33N3O3/c1-4-9-24(27(32)33)25-20(3)29-28(30-26(25)21-15-13-19(2)14-16-21)31-17-8-12-23(18-31)34-22-10-6-5-7-11-22/h5-7,10-11,13-16,23-24H,4,8-9,12,17-18H2,1-3H3,(H,32,33)
InChIKeyDUNBQSRIZUGGLD-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.78
Rot. Bonds8

About 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid

2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid (PubChem CID 50995183) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
PubChem CID50995183
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCC(Oc3ccccc3)C2)nc1-c1ccc(C)cc1
InChIInChI=1S/C28H33N3O3/c1-4-9-24(27(32)33)25-20(3)29-28(30-26(25)21-15-13-19(2)14-16-21)31-17-8-12-23(18-31)34-22-10-6-5-7-11-22/h5-7,10-11,13-16,23-24H,4,8-9,12,17-18H2,1-3H3,(H,32,33)
InChIKeyDUNBQSRIZUGGLD-UHFFFAOYSA-N
XLogP5.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic 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 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid (CID 50995183) is 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(N2CCCC(Oc3ccccc3)C2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid?
The InChIKey is DUNBQSRIZUGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-9-24(27(32)33)25-20(3)29-28(30-26(25)21-15-13-19(2)14-16-21)31-17-8-12-23(18-31)34-22-10-6-5-7-11-22/h5-7,10-11,13-16,23-24H,4,8-9,12,17-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid?
2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 50995183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).