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

C24H25BrN4O5 — CID 22339583

IUPAC2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)N4CCCCC4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C24H25BrN4O5/c1-14-11-16(12-15(2)21(14)34-17-7-8-19(33-3)18(25)13-17)29-24(32)26-22(30)20(27-29)23(31)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32)
InChIKeyLPLKUALHKFCYOX-UHFFFAOYSA-N
MW529.39 g/mol
LogP3.73
Rot. Bonds5

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

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 22339583) has the molecular formula C24H25BrN4O5 and a molecular weight of 529.39 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID22339583
Molecular FormulaC24H25BrN4O5
Molecular Weight529.39 g/mol
Exact Mass528.10
IUPAC Name2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(C)cc(-n3nc(C(=O)N4CCCCC4)c(=O)[nH]c3=O)cc2C)cc1Br
InChIInChI=1S/C24H25BrN4O5/c1-14-11-16(12-15(2)21(14)34-17-7-8-19(33-3)18(25)13-17)29-24(32)26-22(30)20(27-29)23(31)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32)
InChIKeyLPLKUALHKFCYOX-UHFFFAOYSA-N
XLogP3.73
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339617
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-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]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 91446610
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
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134090666
3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one
CID 53157732
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 22339583) is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione is COc1ccc(Oc2c(C)cc(-n3nc(C(=O)N4CCCCC4)c(=O)[nH]c3=O)cc2C)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is LPLKUALHKFCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O5/c1-14-11-16(12-15(2)21(14)34-17-7-8-19(33-3)18(25)13-17)29-24(32)26-22(30)20(27-29)23(31)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 529.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 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]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).