5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C16H17BrN2O5 — CID 19579538

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)N(CC)C1=O
InChIInChI=1S/C16H17BrN2O5/c1-4-18-14(21)10(15(22)19(5-2)16(18)23)6-9-7-11(17)13(20)12(8-9)24-3/h6-8,20H,4-5H2,1-3H3
InChIKeyLLEPYYNSQSCJNS-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.38
Rot. Bonds4

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 19579538) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID19579538
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)N(CC)C1=O
InChIInChI=1S/C16H17BrN2O5/c1-4-18-14(21)10(15(22)19(5-2)16(18)23)6-9-7-11(17)13(20)12(8-9)24-3/h6-8,20H,4-5H2,1-3H3
InChIKeyLLEPYYNSQSCJNS-UHFFFAOYSA-N
XLogP2.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913988
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2184801
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 135643159

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 19579538) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)N(CC)C1=O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LLEPYYNSQSCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-4-18-14(21)10(15(22)19(5-2)16(18)23)6-9-7-11(17)13(20)12(8-9)24-3/h6-8,20H,4-5H2,1-3H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 397.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).