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

C22H18N6O — CID 24582888

IUPAC(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile
SMILESCCc1oc2ccccc2c1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H18N6O/c1-2-18-17(16-10-6-7-11-19(16)29-18)12-14(13-23)20-26-21(24)28-22(27-20)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H3,24,25,26,27,28)/b14-12+
InChIKeyXCAURFTWEJHCCJ-WYMLVPIESA-N
MW382.43 g/mol
LogP4.57
Rot. Bonds5

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

(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile (PubChem CID 24582888) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile
PubChem CID24582888
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile
SMILESCCc1oc2ccccc2c1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H18N6O/c1-2-18-17(16-10-6-7-11-19(16)29-18)12-14(13-23)20-26-21(24)28-22(27-20)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H3,24,25,26,27,28)/b14-12+
InChIKeyXCAURFTWEJHCCJ-WYMLVPIESA-N
XLogP4.57
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile (CID 24582888) is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile is CCc1oc2ccccc2c1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile?
The InChIKey is XCAURFTWEJHCCJ-WYMLVPIESA-N. The full InChI is InChI=1S/C22H18N6O/c1-2-18-17(16-10-6-7-11-19(16)29-18)12-14(13-23)20-26-21(24)28-22(27-20)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H3,24,25,26,27,28)/b14-12+.
What are the key properties of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile?
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enenitrile has a molecular weight of 382.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethyl-1-benzofuran-3-yl)prop-2-enenitrile is sourced from PubChem (CID 24582888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).