4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol

C18H15BrN4O3 — CID 135842916

IUPAC4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc(Br)c1O
InChIInChI=1S/C18H15BrN4O3/c1-26-14-9-10(8-12(19)16(14)25)6-7-15-21-17(23-18(20)22-15)11-4-2-3-5-13(11)24/h2-9,24-25H,1H3,(H2,20,21,22,23)/b7-6+
InChIKeyQVZPLEDFBFBOHD-VOTSOKGWSA-N
MW415.25 g/mol
LogP3.47
Rot. Bonds4

About 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol

4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol (PubChem CID 135842916) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol
PubChem CID135842916
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc(Br)c1O
InChIInChI=1S/C18H15BrN4O3/c1-26-14-9-10(8-12(19)16(14)25)6-7-15-21-17(23-18(20)22-15)11-4-2-3-5-13(11)24/h2-9,24-25H,1H3,(H2,20,21,22,23)/b7-6+
InChIKeyQVZPLEDFBFBOHD-VOTSOKGWSA-N
XLogP3.47
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol (CID 135842916) is 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol is COc1cc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc(Br)c1O.
What is the InChIKey of 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol?
The InChIKey is QVZPLEDFBFBOHD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-26-14-9-10(8-12(19)16(14)25)6-7-15-21-17(23-18(20)22-15)11-4-2-3-5-13(11)24/h2-9,24-25H,1H3,(H2,20,21,22,23)/b7-6+.
What are the key properties of 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol?
4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol has a molecular weight of 415.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-amino-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]ethenyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 135842916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).