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

C21H17N5S — CID 70979611

IUPAC3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
SMILESCc1nc(NC(C)c2cccc(C#N)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H17N5S/c1-13(16-5-3-4-15(8-16)11-22)24-21-10-19(25-14(2)26-21)17-6-7-18-20(9-17)27-12-23-18/h3-10,12-13H,1-2H3,(H,24,25,26)
InChIKeyMKGUTEWRKVFGAW-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.11
Rot. Bonds4

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

3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile (PubChem CID 70979611) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
PubChem CID70979611
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
SMILESCc1nc(NC(C)c2cccc(C#N)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H17N5S/c1-13(16-5-3-4-15(8-16)11-22)24-21-10-19(25-14(2)26-21)17-6-7-18-20(9-17)27-12-23-18/h3-10,12-13H,1-2H3,(H,24,25,26)
InChIKeyMKGUTEWRKVFGAW-UHFFFAOYSA-N
XLogP5.11
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979535
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
CID 127024718
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127036126
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123977281
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977623
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile (CID 70979611) is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile is Cc1nc(NC(C)c2cccc(C#N)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile?
The InChIKey is MKGUTEWRKVFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S/c1-13(16-5-3-4-15(8-16)11-22)24-21-10-19(25-14(2)26-21)17-6-7-18-20(9-17)27-12-23-18/h3-10,12-13H,1-2H3,(H,24,25,26).
What are the key properties of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile?
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile has a molecular weight of 371.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 70979611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).