2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

C22H19N5OS — CID 70978199

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H19N5OS/c1-14(16-4-3-5-18(10-16)28-9-8-23)25-22-12-20(26-15(2)27-22)17-6-7-19-21(11-17)29-13-24-19/h3-7,10-14H,9H2,1-2H3,(H,25,26,27)
InChIKeyFGJLERIXFLUNCM-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.14
Rot. Bonds6

About 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (PubChem CID 70978199) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
PubChem CID70978199
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H19N5OS/c1-14(16-4-3-5-18(10-16)28-9-8-23)25-22-12-20(26-15(2)27-22)17-6-7-19-21(11-17)29-13-24-19/h3-7,10-14H,9H2,1-2H3,(H,25,26,27)
InChIKeyFGJLERIXFLUNCM-UHFFFAOYSA-N
XLogP5.14
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (CID 70978199) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is Cc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The InChIKey is FGJLERIXFLUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14(16-4-3-5-18(10-16)28-9-8-23)25-22-12-20(26-15(2)27-22)17-6-7-19-21(11-17)29-13-24-19/h3-7,10-14H,9H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile has a molecular weight of 401.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 70978199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).