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

C26H29BrN4O5 — CID 90884121

IUPAC2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)NC4CCC(C)CC4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C26H29BrN4O5/c1-14-5-7-17(8-6-14)28-24(32)22-25(33)29-26(34)31(30-22)18-11-15(2)23(16(3)12-18)36-19-9-10-21(35-4)20(27)13-19/h9-14,17H,5-8H2,1-4H3,(H,28,32)(H,29,33,34)
InChIKeyBTEARRTUENCCOE-UHFFFAOYSA-N
MW557.45 g/mol
LogP4.41
Rot. Bonds6

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

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 90884121) has the molecular formula C26H29BrN4O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID90884121
Molecular FormulaC26H29BrN4O5
Molecular Weight557.45 g/mol
Exact Mass556.13
IUPAC Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)NC4CCC(C)CC4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C26H29BrN4O5/c1-14-5-7-17(8-6-14)28-24(32)22-25(33)29-26(34)31(30-22)18-11-15(2)23(16(3)12-18)36-19-9-10-21(35-4)20(27)13-19/h9-14,17H,5-8H2,1-4H3,(H,28,32)(H,29,33,34)
InChIKeyBTEARRTUENCCOE-UHFFFAOYSA-N
XLogP4.41
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 91446610
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339583
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-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339617
5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
CID 157410605
3-(3-bromo-4-methoxyphenyl)-N-(4-methylcyclohexyl)propanamide
CID 46567913
2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
CID 22339706
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
5-amino-2-methoxy-N-(4-methylcyclohexyl)benzamide
CID 28690128
5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-6-oxopiperidine-3-carboxamide
CID 42917796

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 90884121) is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1ccc(Oc2c(C)cc(-n3nc(C(=O)NC4CCC(C)CC4)c(=O)[nH]c3=O)cc2C)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is BTEARRTUENCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O5/c1-14-5-7-17(8-6-14)28-24(32)22-25(33)29-26(34)31(30-22)18-11-15(2)23(16(3)12-18)36-19-9-10-21(35-4)20(27)13-19/h9-14,17H,5-8H2,1-4H3,(H,28,32)(H,29,33,34).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 557.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90884121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).