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4160-77-4

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Basic Information
CAS No.: 4160-77-4
Name: 3,5-DIMETHYLURACIL
Article Data: 23
Molecular Structure:
Molecular Structure of 4160-77-4 (3,5-DIMETHYLURACIL)
Formula: C6H8N2O2
Molecular Weight: 140.1399
Synonyms: Uracil,3,5-dimethyl- (7CI,8CI);3,5-Dimethyluracil;3-Methylthymine;N3-Methylthymine;
Density: 1.189 g/cm3
Melting Point: 202-205 °C
PSA: 54.86000
LogP: -0.61800
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Specification

The 2,4(1H,3H)-Pyrimidinedione,3,5-dimethyl- is an organic compound with the formula C6H8N2O2. The IUPAC name of this chemical is 3,5-dimethyl-1H-pyrimidine-2,4-dione. With the CAS registry number 4160-77-4, it is also named as 3-methylthymine.

Physical properties about 2,4(1H,3H)-Pyrimidinedione,3,5-dimethyl- are: (1)ACD/LogP: 0.34; (2)ACD/LogD (pH 5.5): 0.34; (3)ACD/LogD (pH 7.4): 0.33; (4)ACD/BCF (pH 5.5): 1.06; (5)ACD/BCF (pH 7.4): 1.05; (6)ACD/KOC (pH 5.5): 36.34; (7)ACD/KOC (pH 7.4): 35.99; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 40.62 Å2; (11)Index of Refraction: 1.499; (12)Molar Refractivity: 34.63 cm3; (13)Molar Volume: 117.8 cm3; (14)Polarizability: 13.73×10-24cm3; (15)Surface Tension: 36.4 dyne/cm; (16)Density: 1.189 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N/C=C(\C(=O)N1C)C
(2)InChI: InChI=1/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)
(3)InChIKey: IIDONYMEGWHGRU-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)
(5)Std. InChIKey: IIDONYMEGWHGRU-UHFFFAOYSA-N