2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile

C22H20N4O2S — CID 68954121

About 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile

2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile (PubChem CID 68954121) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
• PubChem CID: 68954121
• Molecular Formula: C22H20N4O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.13
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
• SMILES: COc1ccc(CCOC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C22H20N4O2S/c1-27-18-8-6-16(7-9-18)12-15-28-21-24-14-11-17(10-13-23)26(21)22-25-19-4-2-3-5-20(19)29-22/h2-9,11,14,17H,10,12,15H2,1H3
• InChIKey: AGNWOYCMMLMUQR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 70.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile (CID 68954121) is 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile is COc1ccc(CCOC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile?

The InChIKey is AGNWOYCMMLMUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-27-18-8-6-16(7-9-18)12-15-28-21-24-14-11-17(10-13-23)26(21)22-25-19-4-2-3-5-20(19)29-22/h2-9,11,14,17H,10,12,15H2,1H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile?

2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile has a molecular weight of 404.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68954121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).