(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide

C22H20N6O2 — CID 10476102

IUPAC(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
SMILESCc1cc(/C=C/C(N)=O)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nnc1C
InChIInChI=1S/C22H20N6O2/c1-13-10-17(6-9-19(24)29)11-14(2)20(13)30-21-15(3)27-28-22(26-21)25-18-7-4-16(12-23)5-8-18/h4-11H,1-3H3,(H2,24,29)(H,25,26,28)/b9-6+
InChIKeyJEGVDTQVBNFFCL-RMKNXTFCSA-N
MW400.44 g/mol
LogP3.70
Rot. Bonds6

About (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide

(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide (PubChem CID 10476102) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
PubChem CID10476102
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
SMILESCc1cc(/C=C/C(N)=O)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nnc1C
InChIInChI=1S/C22H20N6O2/c1-13-10-17(6-9-19(24)29)11-14(2)20(13)30-21-15(3)27-28-22(26-21)25-18-7-4-16(12-23)5-8-18/h4-11H,1-3H3,(H2,24,29)(H,25,26,28)/b9-6+
InChIKeyJEGVDTQVBNFFCL-RMKNXTFCSA-N
XLogP3.70
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide with MolForge

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Related Compounds

5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 23568745
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
CID 164620691
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 162620893
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide (CID 10476102) is (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide is Cc1cc(/C=C/C(N)=O)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nnc1C.
What is the InChIKey of (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide?
The InChIKey is JEGVDTQVBNFFCL-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-10-17(6-9-19(24)29)11-14(2)20(13)30-21-15(3)27-28-22(26-21)25-18-7-4-16(12-23)5-8-18/h4-11H,1-3H3,(H2,24,29)(H,25,26,28)/b9-6+.
What are the key properties of (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide?
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 10476102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).