2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide

C24H21BrN6O5 — CID 91446610

IUPAC2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)NCc4ncccn4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C24H21BrN6O5/c1-13-9-15(10-14(2)21(13)36-16-5-6-18(35-3)17(25)11-16)31-24(34)29-23(33)20(30-31)22(32)28-12-19-26-7-4-8-27-19/h4-11H,12H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyRUMUHNWEWJIOTK-UHFFFAOYSA-N
MW553.37 g/mol
LogP2.82
Rot. Bonds7

About 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 91446610) has the molecular formula C24H21BrN6O5 and a molecular weight of 553.37 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
PubChem CID91446610
Molecular FormulaC24H21BrN6O5
Molecular Weight553.37 g/mol
Exact Mass552.08
IUPAC Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)NCc4ncccn4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C24H21BrN6O5/c1-13-9-15(10-14(2)21(13)36-16-5-6-18(35-3)17(25)11-16)31-24(34)29-23(33)20(30-31)22(32)28-12-19-26-7-4-8-27-19/h4-11H,12H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyRUMUHNWEWJIOTK-UHFFFAOYSA-N
XLogP2.82
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 91373028
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90884121
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339583
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339526
1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine
CID 70207337
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
CID 22339683
2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
CID 22339706
2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281432
2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281430
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
4-(2-bromo-4-methoxyphenoxy)-N-ethylpyridine-2-carboxamide
CID 104707708
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 91446610) is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is COc1ccc(Oc2c(C)cc(-n3nc(C(=O)NCc4ncccn4)c(=O)[nH]c3=O)cc2C)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is RUMUHNWEWJIOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O5/c1-13-9-15(10-14(2)21(13)36-16-5-6-18(35-3)17(25)11-16)31-24(34)29-23(33)20(30-31)22(32)28-12-19-26-7-4-8-27-19/h4-11H,12H2,1-3H3,(H,28,32)(H,29,33,34).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 553.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 91446610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).