2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide

C15H16BrN3O4 — CID 2242862

IUPAC2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
SMILESC=C1NC(=O)N[C@H](c2cc(Br)ccc2OCC(N)=O)[C@@H]1C(C)=O
InChIInChI=1S/C15H16BrN3O4/c1-7-13(8(2)20)14(19-15(22)18-7)10-5-9(16)3-4-11(10)23-6-12(17)21/h3-5,13-14H,1,6H2,2H3,(H2,17,21)(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyRXKKKCGCZUPGCV-UONOGXRCSA-N
MW382.21 g/mol
LogP1.39
Rot. Bonds5

About 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide

2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide (PubChem CID 2242862) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
PubChem CID2242862
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
SMILESC=C1NC(=O)N[C@H](c2cc(Br)ccc2OCC(N)=O)[C@@H]1C(C)=O
InChIInChI=1S/C15H16BrN3O4/c1-7-13(8(2)20)14(19-15(22)18-7)10-5-9(16)3-4-11(10)23-6-12(17)21/h3-5,13-14H,1,6H2,2H3,(H2,17,21)(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyRXKKKCGCZUPGCV-UONOGXRCSA-N
XLogP1.39
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide with MolForge

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Related Compounds

methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2243214
methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2324779
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
CID 2169550
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
CID 4749084
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2214452
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide?
The IUPAC name of 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide (CID 2242862) is 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide.
What is the SMILES notation for 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide?
The canonical SMILES for 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide is C=C1NC(=O)N[C@H](c2cc(Br)ccc2OCC(N)=O)[C@@H]1C(C)=O.
What is the InChIKey of 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide?
The InChIKey is RXKKKCGCZUPGCV-UONOGXRCSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-7-13(8(2)20)14(19-15(22)18-7)10-5-9(16)3-4-11(10)23-6-12(17)21/h3-5,13-14H,1,6H2,2H3,(H2,17,21)(H2,18,19,22)/t13-,14+/m0/s1.
What are the key properties of 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide?
2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide has a molecular weight of 382.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide is sourced from PubChem (CID 2242862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).