2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione

C22H21BrN4O6 — CID 22339526

IUPAC2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(=O)N3CCOCC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C22H21BrN4O6/c1-12-9-14(10-13(2)19(12)33-15-3-4-17(28)16(23)11-15)27-22(31)24-20(29)18(25-27)21(30)26-5-7-32-8-6-26/h3-4,9-11,28H,5-8H2,1-2H3,(H,24,29,31)
InChIKeyDIZJTHAEMJQUJK-UHFFFAOYSA-N
MW517.34 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 22339526) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID22339526
Molecular FormulaC22H21BrN4O6
Molecular Weight517.34 g/mol
Exact Mass516.06
IUPAC Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(=O)N3CCOCC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C22H21BrN4O6/c1-12-9-14(10-13(2)19(12)33-15-3-4-17(28)16(23)11-15)27-22(31)24-20(29)18(25-27)21(30)26-5-7-32-8-6-26/h3-4,9-11,28H,5-8H2,1-2H3,(H,24,29,31)
InChIKeyDIZJTHAEMJQUJK-UHFFFAOYSA-N
XLogP2.27
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione (CID 22339526) is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione is Cc1cc(-n2nc(C(=O)N3CCOCC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1.
What is the InChIKey of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is DIZJTHAEMJQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-12-9-14(10-13(2)19(12)33-15-3-4-17(28)16(23)11-15)27-22(31)24-20(29)18(25-27)21(30)26-5-7-32-8-6-26/h3-4,9-11,28H,5-8H2,1-2H3,(H,24,29,31).
What are the key properties of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 517.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).