Name: 6-Amino-1-benzyl-3-methyl-1H-pyrimidine-2,4-dione
SKU: 53681-51-9

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Basic Information

Molecular Structure:
CAS No.:	53681-51-9
Name:	6-Amino-1-benzyl-3-methyl-1H-pyrimidine-2,4-dione
Article Data:	2

Formula:	C₁₂H₁₃N₃O₂
Molecular Weight:	231.10
Synonyms:	6-Amino-1-benzyl-3-methylpyrimidine-2,4(1H,3H)-dione;2,4(1H,3H)-Pyrimidinedione, 6-amino-3-methyl-1-(phenylmethyl)-;MFCD03480188;
Density:	1.293 g/cm³
Melting Point:	96 - 98 °C
Boiling Point:	375.3 °C at 760 mmHg
Flash Point:	180.8 °C
PSA:	70.02000
LogP:	0.75870

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Specification

The 6-Amino-1-benzyl-3-methyl-1H-pyrimidine-2,4-dione, with the CAS registry number 53681-51-9, is also known as 2,4(1H,3H)-Pyrimidinedione, 6-amino-3-methyl-1-(phenylmethyl)-. This chemical's molecular formula is C₁₂H₁₃N₃O₂ and molecular weight is 231.10. What's more, its systematic name is 6-amino-1-benzyl-3-methylpyrimidine-2,4(1H,3H)-dione.

Physical properties of 6-Amino-1-benzyl-3-methyl-1H-pyrimidine-2,4-dione are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.52; (6)ACD/BCF (pH 7.4): 10.61; (7)ACD/KOC (pH 5.5): 187.13; (8)ACD/KOC (pH 7.4): 188.72; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.86 Å²; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 62.86 cm³; (15)Molar Volume: 178.7 cm³; (16)Polarizability: 24.92×10^-24cm³; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 180.8 °C; (20)Enthalpy of Vaporization: 62.28 kJ/mol; (21)Boiling Point: 375.3 °C at 760 mmHg; (22)Vapour Pressure: 7.88E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(/C(=C\C(=O)N1C)N)Cc2ccccc2
(2)Std. InChI: InChI=1S/C12H13N3O2/c1-14-11(16)7-10(13)15(12(14)17)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3
(3)Std. InChIKey: KXLNUNZSPLVKFM-UHFFFAOYSA-N