4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid

C22H19N5O4 — CID 57266213

About 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid

4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid (PubChem CID 57266213) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid
• PubChem CID: 57266213
• Molecular Formula: C22H19N5O4
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.14
• IUPAC Name: 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid
• SMILES: CN1CCN=C1c1cccc(OC2=NCCC(Oc3cc(C#N)ccc3C(=O)O)=N2)c1
• InChI: InChI=1S/C22H19N5O4/c1-27-10-9-24-20(27)15-3-2-4-16(12-15)30-22-25-8-7-19(26-22)31-18-11-14(13-23)5-6-17(18)21(28)29/h2-6,11-12H,7-10H2,1H3,(H,28,29)
• InChIKey: DRKSSUBYWCDYQC-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 119.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid?

The IUPAC name of 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid (CID 57266213) is 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid is CN1CCN=C1c1cccc(OC2=NCCC(Oc3cc(C#N)ccc3C(=O)O)=N2)c1.

What is the InChIKey of 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid?

The InChIKey is DRKSSUBYWCDYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-27-10-9-24-20(27)15-3-2-4-16(12-15)30-22-25-8-7-19(26-22)31-18-11-14(13-23)5-6-17(18)21(28)29/h2-6,11-12H,7-10H2,1H3,(H,28,29).

What are the key properties of 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid?

4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid is sourced from PubChem (CID 57266213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).