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

C21H16N6O — CID 17455756

IUPAC(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1ccccc1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H16N6O/c1-2-12-28-18-11-7-6-8-15(18)13-16(14-22)19-25-20(23)27-21(26-19)24-17-9-4-3-5-10-17/h1,3-11,13H,12H2,(H3,23,24,25,26,27)/b16-13+
InChIKeyZDGAFVQMJDXNDE-DTQAZKPQSA-N
MW368.40 g/mol
LogP3.27
Rot. Bonds6

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

(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (PubChem CID 17455756) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
PubChem CID17455756
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1ccccc1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H16N6O/c1-2-12-28-18-11-7-6-8-15(18)13-16(14-22)19-25-20(23)27-21(26-19)24-17-9-4-3-5-10-17/h1,3-11,13H,12H2,(H3,23,24,25,26,27)/b16-13+
InChIKeyZDGAFVQMJDXNDE-DTQAZKPQSA-N
XLogP3.27
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-prop-2-ynoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (CID 17455756) is (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile is C#CCOc1ccccc1/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-prop-2-ynoxyphenyl)prop-2-enenitrile?
The InChIKey is ZDGAFVQMJDXNDE-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H16N6O/c1-2-12-28-18-11-7-6-8-15(18)13-16(14-22)19-25-20(23)27-21(26-19)24-17-9-4-3-5-10-17/h1,3-11,13H,12H2,(H3,23,24,25,26,27)/b16-13+.
What are the key properties of (E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile has a molecular weight of 368.40 g/mol, XLogP of 3.27, 6 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-prop-2-ynoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 17455756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).