4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one

C22H23FN4O4 — CID 156634788

IUPAC4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one
SMILESCOc1cc(/C=C/c2nc(NCCc3ccc(F)cc3)nc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H23FN4O4/c1-29-17-12-15(13-18(30-2)20(17)31-3)6-9-19-25-21(27-22(28)26-19)24-11-10-14-4-7-16(23)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,28)/b9-6+
InChIKeyYBNXFLFLVWIAQT-RMKNXTFCSA-N
MW426.45 g/mol
LogP3.15
Rot. Bonds9

About 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one

4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one (PubChem CID 156634788) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one
PubChem CID156634788
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one
SMILESCOc1cc(/C=C/c2nc(NCCc3ccc(F)cc3)nc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H23FN4O4/c1-29-17-12-15(13-18(30-2)20(17)31-3)6-9-19-25-21(27-22(28)26-19)24-11-10-14-4-7-16(23)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,28)/b9-6+
InChIKeyYBNXFLFLVWIAQT-RMKNXTFCSA-N
XLogP3.15
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one (CID 156634788) is 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one is COc1cc(/C=C/c2nc(NCCc3ccc(F)cc3)nc(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is YBNXFLFLVWIAQT-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-29-17-12-15(13-18(30-2)20(17)31-3)6-9-19-25-21(27-22(28)26-19)24-11-10-14-4-7-16(23)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,28)/b9-6+.
What are the key properties of 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one?
4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 426.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethylamino]-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 156634788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).