2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide

C21H17BrClN3O6 — CID 126226206

IUPAC2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C21H17BrClN3O6/c1-10-3-4-12(23)8-15(10)26-20(29)13(19(28)25-21(26)30)5-11-6-14(22)18(16(7-11)31-2)32-9-17(24)27/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,28,30)/b13-5+
InChIKeySPGVPUQHTUDBKR-WLRTZDKTSA-N
MW522.74 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide

2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide (PubChem CID 126226206) has the molecular formula C21H17BrClN3O6 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
PubChem CID126226206
Molecular FormulaC21H17BrClN3O6
Molecular Weight522.74 g/mol
Exact Mass521.00
IUPAC Name2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C21H17BrClN3O6/c1-10-3-4-12(23)8-15(10)26-20(29)13(19(28)25-21(26)30)5-11-6-14(22)18(16(7-11)31-2)32-9-17(24)27/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,28,30)/b13-5+
InChIKeySPGVPUQHTUDBKR-WLRTZDKTSA-N
XLogP2.95
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide with MolForge

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Related Compounds

2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126233146
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126056600
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126076200
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126258635
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21378039
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21378040
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
CID 126233017
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide (CID 126226206) is 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide?
The InChIKey is SPGVPUQHTUDBKR-WLRTZDKTSA-N. The full InChI is InChI=1S/C21H17BrClN3O6/c1-10-3-4-12(23)8-15(10)26-20(29)13(19(28)25-21(26)30)5-11-6-14(22)18(16(7-11)31-2)32-9-17(24)27/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,28,30)/b13-5+.
What are the key properties of 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide?
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide has a molecular weight of 522.74 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).