Molecular formula
C18H15N3O4

SMILES
CN1C=C(C=C1C=C2C(=O)NC(=O)NC2=O)C(=O)CC3=CC=CC=C3

Fragrance
Odorless	42.6%
Sweet	27.56%
Fruity	27.35%
Bitter	26.08%
Burnt	25.79%
Spicy	23.32%
Nutty	22.31%
Caramellic	21.69%
Cooked	20.89%
Roasted	19.11%

 

Flavor
Bitter	86.59%
Odorless	34.46%
Nitrile	20.27%
Lovage	19.09%
Cedarleaf	18.82%
Sweet-like	18.74%
Bread crust	18.47%
Very strong	18.29%
Yeast	18.25%
Broom	18.2%

 

Odor impact est.
Odorless

XLogP3-AA
1.0

pKa est.
6.67 (neutral)

Molecular weight
337.3 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
818°C

Flash point

• 254.51 ˚C est.

• CHEMBL149765

The compound 5-[[1-Methyl-4-(2-phenylacetyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is primarily used as an intermediate in pharmaceutical and medicinal chemistry, serving as a scaffold for the development of heterocyclic drug-like compounds. It is also employed as a building block in chemical synthesis for library generation and structure-activity relationship exploration. In laboratory settings, it functions as a research reagent in heterocyclic chemistry, enabling targeted transformations and the creation of related derivatives. In agrochemical research, the scaffold has been investigated as a basis for crop-protection agents, and it may be evaluated for incorporation into novel materials or specialty chemicals in advanced materials research.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	0.47
methanol	1.27
isopropanol	0.38
water	0.06
ethyl acetate	0.75
n-propanol	0.5
acetone	3.11
n-butanol	0.34
acetonitrile	2.3
DMF	74.65
toluene	0.1
isobutanol	0.31
1,4-dioxane	3.13
methyl acetate	2.86
THF	12.95
2-butanone	3.16
n-pentanol	0.43
sec-butanol	0.34
n-hexane	0.0
ethylene glycol	1.67
NMP	42.16
cyclohexane	0.0
DMSO	79.51
n-butyl acetate	1.07
n-octanol	0.16
chloroform	1.98
n-propyl acetate	1.23
acetic acid	3.58
dichloromethane	1.56
cyclohexanone	4.23
propylene glycol	2.42
isopropyl acetate	0.49
DMAc	111.19
2-ethoxyethanol	6.29
isopentanol	0.37
n-heptane	0.0
ethyl formate	2.16
1,2-dichloroethane	0.84
n-hexanol	0.19
2-methoxyethanol	14.13
isobutyl acetate	0.82
tetrachloromethane	0.11
n-pentyl acetate	0.47
transcutol	5.77
n-heptanol	0.21
ethylbenzene	0.1
MIBK	0.78
2-propoxyethanol	6.41
tert-butanol	0.53
MTBE	0.17
2-butoxyethanol	3.06
propionic acid	2.01
o-xylene	0.09
formic acid	6.61
diethyl ether	0.1
m-xylene	0.08
p-xylene	0.24
chlorobenzene	0.34
dimethyl carbonate	3.94
n-octane	0.0
formamide	13.35
cyclopentanone	14.42
2-pentanone	0.97
anisole	1.01
cyclopentyl methyl ether	0.46
gamma-butyrolactone	17.87
1-methoxy-2-propanol	6.79
pyridine	4.11
3-pentanone	0.81
furfural	17.83
n-dodecane	0.01
diethylene glycol	9.42
diisopropyl ether	0.03
tert-amyl alcohol	0.45
acetylacetone	3.26
n-hexadecane	0.01
acetophenone	2.54
methyl propionate	1.93
isopentyl acetate	1.31
trichloroethylene	3.88
n-nonanol	0.19
cyclohexanol	0.25
benzyl alcohol	1.92
2-ethylhexanol	0.15
isooctanol	0.22
dipropyl ether	0.19
1,2-dichlorobenzene	0.57
ethyl lactate	2.64
propylene carbonate	5.72
n-methylformamide	15.69
2-pentanol	0.12
n-pentane	0.0
1-propoxy-2-propanol	3.1
1-methoxy-2-propyl acetate	3.06
2-(2-methoxypropoxy) propanol	4.7
mesitylene	0.06
ε-caprolactone	4.37
p-cymene	0.11
epichlorohydrin	17.27
1,1,1-trichloroethane	0.62
2-aminoethanol	2.09
morpholine-4-carbaldehyde	27.7
sulfolane	34.74
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	1.38
n-hexyl acetate	0.46
isooctane	0.0
2-(2-butoxyethoxy)ethanol	4.4
sec-butyl acetate	0.59
tert-butyl acetate	0.68
decalin	0.01
glycerin	7.48
diglyme	10.08
acrylic acid	3.51
isopropyl myristate	0.28
n-butyric acid	1.48
acetyl acetate	0.91
di(2-ethylhexyl) phthalate	1.15
ethyl propionate	1.13
nitromethane	21.97
1,2-diethoxyethane	0.88
benzonitrile	2.62
trioctyl phosphate	0.54
1-bromopropane	0.16
gamma-valerolactone	29.5
n-decanol	0.16
triethyl phosphate	1.39
4-methyl-2-pentanol	0.13
propionitrile	1.92
vinylene carbonate	5.82
1,1,2-trichlorotrifluoroethane	17.61
DMS	2.06
cumene	0.09
2-octanol	0.12
2-hexanone	1.53
octyl acetate	0.4
limonene	0.08
1,2-dimethoxyethane	12.86
ethyl orthosilicate	0.97
tributyl phosphate	0.87
diacetone alcohol	2.98
N,N-dimethylaniline	0.81
acrylonitrile	5.28
aniline	0.56
1,3-propanediol	2.99
bromobenzene	0.27
dibromomethane	0.49
1,1,2,2-tetrachloroethane	3.03
2-methyl-cyclohexyl acetate	1.34
tetrabutyl urea	2.14
diisobutyl methanol	0.14
2-phenylethanol	1.33
styrene	0.15
dioctyl adipate	0.96
dimethyl sulfate	12.35
ethyl butyrate	1.06
methyl lactate	5.59
butyl lactate	1.72
diethyl carbonate	1.21
propanediol butyl ether	2.6
triethyl orthoformate	1.16
p-tert-butyltoluene	0.1
methyl 4-tert-butylbenzoate	2.68
morpholine	4.98
tert-butylamine	0.11
n-dodecanol	0.12
dimethoxymethane	8.68
ethylene carbonate	3.74
cyrene	10.31
2-ethoxyethyl acetate	1.32
2-ethylhexyl acetate	0.85
1,2,4-trichlorobenzene	1.11
4-methylpyridine	2.64
dibutyl ether	0.18
2,6-dimethyl-4-heptanol	0.14
DEF	3.49
dimethyl isosorbide	11.05
tetrachloroethylene	1.03
eugenol	4.01
triacetin	2.0
span 80	2.27
1,4-butanediol	1.78
1,1-dichloroethane	0.48
2-methyl-1-pentanol	0.41
methyl formate	11.55
2-methyl-1-butanol	0.3
n-decane	0.01
butyronitrile	1.18
3,7-dimethyl-1-octanol	0.19
1-chlorooctane	0.04
1-chlorotetradecane	0.03
n-nonane	0.0
undecane	0.01
tert-butylcyclohexane	0.0
cyclooctane	0.0
cyclopentanol	0.79
tetrahydropyran	0.58
tert-amyl methyl ether	0.18
2,5,8-trioxanonane	8.72
1-hexene	0.03
2-isopropoxyethanol	2.67
2,2,2-trifluoroethanol	3.66
methyl butyrate	2.24

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