2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C21H18BrN3O5 — CID 126265932

IUPAC2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1
InChIInChI=1S/C21H18BrN3O5/c1-11-3-5-16(12(2)7-11)23-18(26)10-30-17-6-4-14(22)8-13(17)9-15-19(27)24-21(29)25-20(15)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyDYCRJQDARRCYLP-UHFFFAOYSA-N
MW472.30 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126265932) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126265932
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1
InChIInChI=1S/C21H18BrN3O5/c1-11-3-5-16(12(2)7-11)23-18(26)10-30-17-6-4-14(22)8-13(17)9-15-19(27)24-21(29)25-20(15)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyDYCRJQDARRCYLP-UHFFFAOYSA-N
XLogP2.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126056580
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
2-[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126275398
2-[4-chloro-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126264918
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168599332
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 874144
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
2-[4-bromo-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126256347
2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4552914
2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126274856
2-[2-bromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126266401

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126265932) is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.
What is the InChIKey of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is DYCRJQDARRCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-11-3-5-16(12(2)7-11)23-18(26)10-30-17-6-4-14(22)8-13(17)9-15-19(27)24-21(29)25-20(15)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29).
What are the key properties of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 472.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126265932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).