1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone

C24H20N4O3 — CID 117088543

IUPAC1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCOc1nc(Nc2ccc(Oc3ccccc3)cc2)nc(-c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C24H20N4O3/c1-16(29)17-7-6-8-18(15-17)22-26-23(28-24(27-22)30-2)25-19-11-13-21(14-12-19)31-20-9-4-3-5-10-20/h3-15H,1-2H3,(H,25,26,27,28)
InChIKeyNHQRVNGHMZBCFY-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.29
Rot. Bonds7

About 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone

1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone (PubChem CID 117088543) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
PubChem CID117088543
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCOc1nc(Nc2ccc(Oc3ccccc3)cc2)nc(-c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C24H20N4O3/c1-16(29)17-7-6-8-18(15-17)22-26-23(28-24(27-22)30-2)25-19-11-13-21(14-12-19)31-20-9-4-3-5-10-20/h3-15H,1-2H3,(H,25,26,27,28)
InChIKeyNHQRVNGHMZBCFY-UHFFFAOYSA-N
XLogP5.29
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone (CID 117088543) is 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone is COc1nc(Nc2ccc(Oc3ccccc3)cc2)nc(-c2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The InChIKey is NHQRVNGHMZBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-16(29)17-7-6-8-18(15-17)22-26-23(28-24(27-22)30-2)25-19-11-13-21(14-12-19)31-20-9-4-3-5-10-20/h3-15H,1-2H3,(H,25,26,27,28).
What are the key properties of 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone has a molecular weight of 412.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117088543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).