-
Name
1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione
- EINECS
- CAS No. 428519-09-9
- Density 1.38 g/cm3
- Solubility
- Melting Point
- Formula C13H17N3O3
- Boiling Point 366.2 °C at 760 mmHg
- Molecular Weight 263.30
- Flash Point 152.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione;2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[2-(1-methyl-2-pyrrolidinylidene)ethylidene]-
- PSA 60.93000
- LogP 0.38640
1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione Specification
The 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione, with the CAS registry number 428519-09-9, has the systematic name of 1,3-dimethyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6(1H,3H,5H)-trione. And the molecular formula of the chemical is C13H17N3O3.
The characteristics of 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.94; (5)ACD/KOC (pH 7.4): 6.78; (6)#H bond acceptors: 6; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 60.93 Å2; (10)Index of Refraction: 1.685; (11)Molar Refractivity: 72.55 cm3; (12)Molar Volume: 190.6 cm3; (13)Polarizability: 28.76×10-24cm3; (14)Surface Tension: 71.1 dyne/cm; (15)Density: 1.38 g/cm3; (16)Flash Point: 152.8 °C; (17)Enthalpy of Vaporization: 61.26 kJ/mol; (18)Boiling Point: 366.2 °C at 760 mmHg; (19)Vapour Pressure: 1.49E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CN2CCC\C2=C\C=C1/C(=O)N(C)C(=O)N(C)C1=O
(2)InChI: InChI=1/C13H17N3O3/c1-14-8-4-5-9(14)6-7-10-11(17)15(2)13(19)16(3)12(10)18/h6-7H,4-5,8H2,1-3H3/b9-6-
(3)InChIKey: BUVPIPXDBJMXEK-TWGQIWQCBY
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