4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile

C21H14N6O2 — CID 10045432

IUPAC4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1c(Oc2ncnc(Nc3ccc(C#N)cc3)n2)ccc2c(CC#N)coc12
InChIInChI=1S/C21H14N6O2/c1-13-18(7-6-17-15(8-9-22)11-28-19(13)17)29-21-25-12-24-20(27-21)26-16-4-2-14(10-23)3-5-16/h2-7,11-12H,8H2,1H3,(H,24,25,26,27)
InChIKeyZUGHYLKCEXDETG-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.40
Rot. Bonds5

About 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 10045432) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID10045432
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Name4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1c(Oc2ncnc(Nc3ccc(C#N)cc3)n2)ccc2c(CC#N)coc12
InChIInChI=1S/C21H14N6O2/c1-13-18(7-6-17-15(8-9-22)11-28-19(13)17)29-21-25-12-24-20(27-21)26-16-4-2-14(10-23)3-5-16/h2-7,11-12H,8H2,1H3,(H,24,25,26,27)
InChIKeyZUGHYLKCEXDETG-UHFFFAOYSA-N
XLogP4.40
TPSA120.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 177497788
4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 10409877
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11743395
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
4-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 80738039
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile
CID 10069236
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
CID 505506
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[4-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71459773

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 10045432) is 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1c(Oc2ncnc(Nc3ccc(C#N)cc3)n2)ccc2c(CC#N)coc12.
What is the InChIKey of 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is ZUGHYLKCEXDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O2/c1-13-18(7-6-17-15(8-9-22)11-28-19(13)17)29-21-25-12-24-20(27-21)26-16-4-2-14(10-23)3-5-16/h2-7,11-12H,8H2,1H3,(H,24,25,26,27).
What are the key properties of 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 382.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10045432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).