4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile

C23H24N6O2 — CID 57231528

About 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile

4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile (PubChem CID 57231528) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile
• PubChem CID: 57231528
• Molecular Formula: C23H24N6O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.20
• IUPAC Name: 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile
• SMILES: CN1CCN=C1c1cccc(OC2=NCCC(Oc3cc(C#N)ccc3N(C)C)=N2)c1
• InChI: InChI=1S/C23H24N6O2/c1-28(2)19-8-7-16(15-24)13-20(19)31-21-9-10-26-23(27-21)30-18-6-4-5-17(14-18)22-25-11-12-29(22)3/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: BGHJVYUBDWMNOL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 85.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile (CID 57231528) is 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile.

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

The canonical SMILES for 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile is CN1CCN=C1c1cccc(OC2=NCCC(Oc3cc(C#N)ccc3N(C)C)=N2)c1.

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

The InChIKey is BGHJVYUBDWMNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-28(2)19-8-7-16(15-24)13-20(19)31-21-9-10-26-23(27-21)30-18-6-4-5-17(14-18)22-25-11-12-29(22)3/h4-8,13-14H,9-12H2,1-3H3.

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

4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile is sourced from PubChem (CID 57231528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).