2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile

C19H13N5OS — CID 11485166

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(OCc2ccncc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H13N5OS/c20-11-14(18-23-16-3-1-2-4-17(16)26-18)15-7-10-22-19(24-15)25-12-13-5-8-21-9-6-13/h1-10,14H,12H2
InChIKeyFMHSAAZNNHMPLD-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.72
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile (PubChem CID 11485166) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
PubChem CID11485166
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(OCc2ccncc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H13N5OS/c20-11-14(18-23-16-3-1-2-4-17(16)26-18)15-7-10-22-19(24-15)25-12-13-5-8-21-9-6-13/h1-10,14H,12H2
InChIKeyFMHSAAZNNHMPLD-UHFFFAOYSA-N
XLogP3.72
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77107257
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77107256
2-[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77105835
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 77106248
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
CID 11360865
2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 77107463
2-[2-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77106049
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 69311078

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile (CID 11485166) is 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(OCc2ccncc2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile?
The InChIKey is FMHSAAZNNHMPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c20-11-14(18-23-16-3-1-2-4-17(16)26-18)15-7-10-22-19(24-15)25-12-13-5-8-21-9-6-13/h1-10,14H,12H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11485166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).