(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

C20H16N6O2 — CID 17461536

IUPAC(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H16N6O2/c21-12-14(10-13-6-7-16-17(11-13)28-9-8-27-16)18-24-19(22)26-20(25-18)23-15-4-2-1-3-5-15/h1-7,10-11H,8-9H2,(H3,22,23,24,25,26)/b14-10+
InChIKeyZGUPLYPREFLHMS-GXDHUFHOSA-N
MW372.39 g/mol
LogP3.03
Rot. Bonds4

About (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile (PubChem CID 17461536) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
PubChem CID17461536
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H16N6O2/c21-12-14(10-13-6-7-16-17(11-13)28-9-8-27-16)18-24-19(22)26-20(25-18)23-15-4-2-1-3-5-15/h1-7,10-11H,8-9H2,(H3,22,23,24,25,26)/b14-10+
InChIKeyZGUPLYPREFLHMS-GXDHUFHOSA-N
XLogP3.03
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile
CID 76855329
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile
CID 24582888
[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 24582838
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 60583420
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 32515326
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 24583104
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile (CID 17461536) is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile is N#C/C(=C\c1ccc2c(c1)OCCO2)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile?
The InChIKey is ZGUPLYPREFLHMS-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H16N6O2/c21-12-14(10-13-6-7-16-17(11-13)28-9-8-27-16)18-24-19(22)26-20(25-18)23-15-4-2-1-3-5-15/h1-7,10-11H,8-9H2,(H3,22,23,24,25,26)/b14-10+.
What are the key properties of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile?
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile has a molecular weight of 372.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 17461536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).