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Basic Information
CAS No.: 72816-88-7
Name: 6-Amino-1-benzyl-5-methylaminouracil
Article Data: 6
Molecular Structure:
Molecular Structure of 72816-88-7 (6-Amino-1-benzyl-5-methylaminouracil)
Formula: C12H14N4O2
Molecular Weight: 246.269
Synonyms: 6-Amino-1-benzyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione;
Density: 1.34 g/cm3
Melting Point: 217-221 ºC
Appearance: White Powder
PSA: 92.91000
LogP: 0.86300
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Specification

The 2,4(1H,3H)-Pyrimidinedione,6-amino-5-(methylamino)-1-(phenylmethyl)-, with the CAS registry number 72816-88-7, is also known as 6-Amino-1-benzyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione. It belongs to the product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. This chemical's molecular formula is C12H14N4O2 and molecular weight is 246.2652. What's more, its systematic name is called 6-Amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione.

Physical properties about 2,4(1H,3H)-Pyrimidinedione,6-amino-5-(methylamino)-1-(phenylmethyl)- are: (1)ACD/LogP: -0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7.08; (6)ACD/KOC (pH 7.4): 7.88; (7)#H bond acceptors: 6; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 47.1 Å2; (11)Index of Refraction: 1.654; (12)Molar Refractivity: 66.98 cm3; (13)Molar Volume: 182.7 cm3; (14)Surface Tension: 64.3 dyne/cm; (15)Density: 1.34 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1/C(=C(/N)N(C(=O)N1)Cc2ccccc2)NC
(2) InChI: InChI=1/C12H14N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,14H,7,13H2,1H3,(H,15,17,18)
(3) InChIKey: HMRFBSJXLDMJAC-UHFFFAOYAA