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

C15H14F2N6O — CID 24583065

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H14F2N6O/c1-23(2)15-21-12(20-14(19)22-15)10(8-18)7-9-3-5-11(6-4-9)24-13(16)17/h3-7,13H,1-2H3,(H2,19,20,21,22)/b10-7+
InChIKeyIKQOMYIFQCZAAQ-JXMROGBWSA-N
MW332.31 g/mol
LogP2.19
Rot. Bonds5

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 24583065) has the molecular formula C15H14F2N6O and a molecular weight of 332.31 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID24583065
Molecular FormulaC15H14F2N6O
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H14F2N6O/c1-23(2)15-21-12(20-14(19)22-15)10(8-18)7-9-3-5-11(6-4-9)24-13(16)17/h3-7,13H,1-2H3,(H2,19,20,21,22)/b10-7+
InChIKeyIKQOMYIFQCZAAQ-JXMROGBWSA-N
XLogP2.19
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 24583065) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is IKQOMYIFQCZAAQ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H14F2N6O/c1-23(2)15-21-12(20-14(19)22-15)10(8-18)7-9-3-5-11(6-4-9)24-13(16)17/h3-7,13H,1-2H3,(H2,19,20,21,22)/b10-7+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 332.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 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-[4-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 24583065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).