2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile

C22H16FN5O3 — CID 71241186

About 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile

2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile (PubChem CID 71241186) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile
• PubChem CID: 71241186
• Molecular Formula: C22H16FN5O3
• Molecular Weight: 417.40 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile
• SMILES: CN1c2ccnc(=O)n2CC1OCc1ccc(Oc2ccc(C#N)c(F)c2)c(C#N)c1
• InChI: InChI=1S/C22H16FN5O3/c1-27-20-6-7-26-22(29)28(20)12-21(27)30-13-14-2-5-19(16(8-14)11-25)31-17-4-3-15(10-24)18(23)9-17/h2-9,21H,12-13H2,1H3
• InChIKey: MXRKYSHRVXGUKI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 104.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.40
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile?

The IUPAC name of 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile (CID 71241186) is 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile.

What is the SMILES notation for 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile?

The canonical SMILES for 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile is CN1c2ccnc(=O)n2CC1OCc1ccc(Oc2ccc(C#N)c(F)c2)c(C#N)c1.

What is the InChIKey of 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile?

The InChIKey is MXRKYSHRVXGUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c1-27-20-6-7-26-22(29)28(20)12-21(27)30-13-14-2-5-19(16(8-14)11-25)31-17-4-3-15(10-24)18(23)9-17/h2-9,21H,12-13H2,1H3.

What are the key properties of 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile?

2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile has a molecular weight of 417.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 71241186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).