[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate

C16H17BrN2O5 — CID 4749084

IUPAC[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22)
InChIKeyOQAVWUTWLZKAOU-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.46
Rot. Bonds4

About [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate

[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate (PubChem CID 4749084) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
PubChem CID4749084
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22)
InChIKeyOQAVWUTWLZKAOU-UHFFFAOYSA-N
XLogP2.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
CID 2242862
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4747333
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
CID 2169550
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
CID 1220912
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114229317

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The IUPAC name of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate (CID 4749084) is [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate is C=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O.
What is the InChIKey of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The InChIKey is OQAVWUTWLZKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22).
What are the key properties of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate has a molecular weight of 397.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate is sourced from PubChem (CID 4749084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).