(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile

C14H14N6O — CID 18266753

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cccc(O)c2)n1
InChIInChI=1S/C14H14N6O/c1-20(2)14-18-12(17-13(16)19-14)10(8-15)6-9-4-3-5-11(21)7-9/h3-7,21H,1-2H3,(H2,16,17,18,19)/b10-6+
InChIKeyWFAYXXHWHGNINC-UXBLZVDNSA-N
MW282.31 g/mol
LogP1.29
Rot. Bonds3

About (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile (PubChem CID 18266753) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile
PubChem CID18266753
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cccc(O)c2)n1
InChIInChI=1S/C14H14N6O/c1-20(2)14-18-12(17-13(16)19-14)10(8-15)6-9-4-3-5-11(21)7-9/h3-7,21H,1-2H3,(H2,16,17,18,19)/b10-6+
InChIKeyWFAYXXHWHGNINC-UXBLZVDNSA-N
XLogP1.29
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.29
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-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile (CID 18266753) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2cccc(O)c2)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is WFAYXXHWHGNINC-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H14N6O/c1-20(2)14-18-12(17-13(16)19-14)10(8-15)6-9-4-3-5-11(21)7-9/h3-7,21H,1-2H3,(H2,16,17,18,19)/b10-6+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 282.31 g/mol, XLogP of 1.29, 3 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-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 18266753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).