4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile

C22H18N6O2 — CID 167429576

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile (PubChem CID 167429576) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile
• PubChem CID: 167429576
• Molecular Formula: C22H18N6O2
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.15
• IUPAC Name: 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile
• SMILES: Cc1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(-c2ncco2)n1
• InChI: InChI=1S/C22H18N6O2/c1-14-8-17(10-19(28-14)22-25-6-7-29-22)30-20-9-15(11-24)2-3-18(20)21-26-12-16(4-5-23)13-27-21/h2-3,6-10,12-13H,4-5,23H2,1H3
• InChIKey: VUVDQFPBRIULRY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 123.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile (CID 167429576) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(-c2ncco2)n1.

What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The InChIKey is VUVDQFPBRIULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-14-8-17(10-19(28-14)22-25-6-7-29-22)30-20-9-15(11-24)2-3-18(20)21-26-12-16(4-5-23)13-27-21/h2-3,6-10,12-13H,4-5,23H2,1H3.

What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile has a molecular weight of 398.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 167429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).