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

C22H20N4O2S — CID 68954121

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCOC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1
InChIInChI=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
InChIKeyAGNWOYCMMLMUQR-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.54
Rot. Bonds6

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 Name2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
PubChem CID68954121
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCOC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1
InChIInChI=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
InChIKeyAGNWOYCMMLMUQR-UHFFFAOYSA-N
XLogP4.54
TPSA70.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).