2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid

C23H21N5O3 — CID 118134475

IUPAC2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(-c4ncccn4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21N5O3/c1-23(2,22(29)30)14-31-17-7-4-15(5-8-17)18-9-6-16(12-26-18)20-27-13-19(28-20)21-24-10-3-11-25-21/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXYBYUJOVBJSGHY-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.09
Rot. Bonds7

About 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 118134475) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid
PubChem CID118134475
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(-c4ncccn4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21N5O3/c1-23(2,22(29)30)14-31-17-7-4-15(5-8-17)18-9-6-16(12-26-18)20-27-13-19(28-20)21-24-10-3-11-25-21/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXYBYUJOVBJSGHY-UHFFFAOYSA-N
XLogP4.09
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid (CID 118134475) is 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(-c4ncccn4)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is XYBYUJOVBJSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-23(2,22(29)30)14-31-17-7-4-15(5-8-17)18-9-6-16(12-26-18)20-27-13-19(28-20)21-24-10-3-11-25-21/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 415.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-(5-pyrimidin-2-yl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 118134475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).