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

C21H16BrN3O5 — CID 3429249

IUPAC2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N
InChIInChI=1S/C21H16BrN3O5/c1-12-9-14(22)4-5-16(12)25-20(27)15(19(26)24-21(25)28)10-13-3-6-17(30-8-7-23)18(11-13)29-2/h3-6,9-11H,8H2,1-2H3,(H,24,26,28)
InChIKeyBMDPEXDWPAPYOU-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.33
Rot. Bonds5

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

2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 3429249) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID3429249
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N
InChIInChI=1S/C21H16BrN3O5/c1-12-9-14(22)4-5-16(12)25-20(27)15(19(26)24-21(25)28)10-13-3-6-17(30-8-7-23)18(11-13)29-2/h3-6,9-11H,8H2,1-2H3,(H,24,26,28)
InChIKeyBMDPEXDWPAPYOU-UHFFFAOYSA-N
XLogP3.33
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[4-[[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4532954
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5499230
2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3662865
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4036937
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6737676
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
2-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9342749
(5E)-1-(4-bromophenyl)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6277007
1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361231
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 3429249) is 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is BMDPEXDWPAPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c1-12-9-14(22)4-5-16(12)25-20(27)15(19(26)24-21(25)28)10-13-3-6-17(30-8-7-23)18(11-13)29-2/h3-6,9-11H,8H2,1-2H3,(H,24,26,28).
What are the key properties of 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 470.28 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 3429249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).