2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid

C28H25N3O5 — CID 56676733

IUPAC2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid
SMILESCc1cc(C)nc(OC(C(=O)O)C(COC(=O)c2ccncc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H25N3O5/c1-19-17-20(2)31-27(30-19)36-24(25(32)33)28(22-9-5-3-6-10-22,23-11-7-4-8-12-23)18-35-26(34)21-13-15-29-16-14-21/h3-17,24H,18H2,1-2H3,(H,32,33)
InChIKeyZUINFLMFVYYFRM-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.16
Rot. Bonds9

About 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid

2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid (PubChem CID 56676733) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid
PubChem CID56676733
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid
SMILESCc1cc(C)nc(OC(C(=O)O)C(COC(=O)c2ccncc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H25N3O5/c1-19-17-20(2)31-27(30-19)36-24(25(32)33)28(22-9-5-3-6-10-22,23-11-7-4-8-12-23)18-35-26(34)21-13-15-29-16-14-21/h3-17,24H,18H2,1-2H3,(H,32,33)
InChIKeyZUINFLMFVYYFRM-UHFFFAOYSA-N
XLogP4.16
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid (CID 56676733) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid is Cc1cc(C)nc(OC(C(=O)O)C(COC(=O)c2ccncc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid?
The InChIKey is ZUINFLMFVYYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-19-17-20(2)31-27(30-19)36-24(25(32)33)28(22-9-5-3-6-10-22,23-11-7-4-8-12-23)18-35-26(34)21-13-15-29-16-14-21/h3-17,24H,18H2,1-2H3,(H,32,33).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid?
2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid has a molecular weight of 483.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-4-(pyridine-4-carbonyloxy)butanoic acid is sourced from PubChem (CID 56676733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).