4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile

C22H18N6 — CID 44576555

IUPAC4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
SMILESC=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C
InChIInChI=1S/C22H18N6/c1-4-18-13-25-22(26-19-7-5-16(11-23)6-8-19)28-21(18)27-20-14(2)9-17(12-24)10-15(20)3/h4-10,13H,1H2,2-3H3,(H2,25,26,27,28)
InChIKeyQHYFHIABLVIQBI-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.97
Rot. Bonds5

About 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile

4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile (PubChem CID 44576555) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
PubChem CID44576555
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
SMILESC=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C
InChIInChI=1S/C22H18N6/c1-4-18-13-25-22(26-19-7-5-16(11-23)6-8-19)28-21(18)27-20-14(2)9-17(12-24)10-15(20)3/h4-10,13H,1H2,2-3H3,(H2,25,26,27,28)
InChIKeyQHYFHIABLVIQBI-UHFFFAOYSA-N
XLogP4.97
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 88915160
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 73067959
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 11713055
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 11503923
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
CID 24763105

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile (CID 44576555) is 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile is C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile?
The InChIKey is QHYFHIABLVIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-4-18-13-25-22(26-19-7-5-16(11-23)6-8-19)28-21(18)27-20-14(2)9-17(12-24)10-15(20)3/h4-10,13H,1H2,2-3H3,(H2,25,26,27,28).
What are the key properties of 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 44576555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).