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

C17H18F2N6O — CID 17447687

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1OC(F)F
InChIInChI=1S/C17H18F2N6O/c1-9-5-11(6-10(2)13(9)26-15(18)19)7-12(8-20)14-22-16(21)24-17(23-14)25(3)4/h5-7,15H,1-4H3,(H2,21,22,23,24)/b12-7+
InChIKeyLUSGMSBQIFHLRG-KPKJPENVSA-N
MW360.37 g/mol
LogP2.80
Rot. Bonds5

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 17447687) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID17447687
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1OC(F)F
InChIInChI=1S/C17H18F2N6O/c1-9-5-11(6-10(2)13(9)26-15(18)19)7-12(8-20)14-22-16(21)24-17(23-14)25(3)4/h5-7,15H,1-4H3,(H2,21,22,23,24)/b12-7+
InChIKeyLUSGMSBQIFHLRG-KPKJPENVSA-N
XLogP2.80
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.80
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)-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile (CID 17447687) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1OC(F)F.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is LUSGMSBQIFHLRG-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-9-5-11(6-10(2)13(9)26-15(18)19)7-12(8-20)14-22-16(21)24-17(23-14)25(3)4/h5-7,15H,1-4H3,(H2,21,22,23,24)/b12-7+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 360.37 g/mol, XLogP of 2.80, 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)-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 17447687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).