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CAS No.: | 72816-87-6 |
---|---|
Name: | 6-Amino-1-benzyl-5-bromouracil |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C11H10BrN3O2 |
Molecular Weight: | 296.123 |
Synonyms: | 6-Amino-1-benzyl-5-bromo-1H-pyrimidine-2,4-dione;6-Amino-1-benzyl-5-bromopyrimidine-2,4(1H,3H)-dione;6-Amino-5-bromo-1-benzyl-1,3-dihydropyrimidine-2,4-dione;ZINC00339374;AC1LGIVV;AC1Q23VA;AC1Q50HG; |
Density: | 1.681 g/cm3 |
Melting Point: | 220-222 °C |
Appearance: | White solid |
PSA: | 80.88000 |
LogP: | 1.51080 |
4-methoxypyridine
1-benzyl-5,5-dibromo-6-imino-dihydro-pyrimidine-2,4-dione
A
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
B
1-benzyl-8-methoxy-1H,3H-pyrido[2,1-f ]purine-2,4-dione
Conditions | Yield |
---|---|
In acetonitrile at 80℃; for 6h; | A n/a B 74% |
1-benzyl-6-aminouracil
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
Conditions | Yield |
---|---|
With pyridine; N-Bromosuccinimide at 80℃; | 74% |
With N-Bromosuccinimide In acetonitrile at 80℃; for 1h; | |
With bromine; sodium hydrogencarbonate In methanol at 20℃; for 0.5h; |
pyridine
1-benzyl-6-aminouracil
A
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
B
1-benzyl-1H,3H-pyrido[2,1-f]purine-2,4-dione
Conditions | Yield |
---|---|
With N-Bromosuccinimide at 80℃; | A 10% B 65% |
4-tert-butylpyridine
1-benzyl-5,5-dibromo-6-imino-dihydro-pyrimidine-2,4-dione
A
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
B
1-benzyl-7-tert-butyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
Conditions | Yield |
---|---|
In acetonitrile at 80℃; for 6h; | A n/a B 58% |
pyridine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
1-benzyl-1H,3H-pyrido[2,1-f]purine-2,4-dione
Conditions | Yield |
---|---|
With N-Bromosuccinimide at 80℃; | 68% |
In acetonitrile at 80℃; for 6h; |
propylamine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
6-amino-1-benzyl-5-(propylamino)pyrimidine-2,4(1H,3H)-dione
Conditions | Yield |
---|---|
In water at 80℃; for 5h; Autoclave; | 55% |
n-Dodecylamine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
6-amino-1-benzyl-5-(dodecylamino)-2,4-pyrimidinedione
Conditions | Yield |
---|---|
In butan-1-ol for 3h; Heating; | 45% |
4-tert-butylpyridine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
1-benzyl-7-tert-butyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
Conditions | Yield |
---|---|
In acetonitrile at 80℃; for 6h; |
4-methoxypyridine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
1-benzyl-8-methoxy-1H,3H-pyrido[2,1-f ]purine-2,4-dione
Conditions | Yield |
---|---|
In acetonitrile at 80℃; for 6h; |
p-phenylpyridine
6-amino-1-benzyl-5-bromo-2,4(1H)-pyrimidinedione
Conditions | Yield |
---|---|
In acetonitrile at 80℃; for 6h; |
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The 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-bromo-1-(phenylmethyl)- with CAS registry number of 72816-87-6 is also known as 6-Amino-5-bromo-1-benzyl-1,3-dihydropyrimidine-2,4-dione. The IUPAC name is 6-Amino-1-benzyl-5-bromopyrimidine-2,4-dione. It belongs to product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. In addition, the formula is C11H10BrN3O2 and the molecular weight is 296.12. What's more, this chemical is a white solid.
Physical properties about 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-bromo-1-(phenylmethyl)- are: (1)ACD/LogP: 0.47; (2)ACD/LogD (pH 5.5): 0.47; (3)ACD/LogD (pH 7.4): 0.46; (4)ACD/BCF (pH 5.5): 1.34; (5)ACD/BCF (pH 7.4): 1.31; (6)ACD/KOC (pH 5.5): 42.85; (7)ACD/KOC (pH 7.4): 41.96; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.669; (12)Molar Refractivity: 65.72 cm3; (13)Molar Volume: 176 cm3; (14)Surface Tension: 66.1 dyne/cm; (15)Density: 1.681 g/cm3.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CN2C(=C(C(=O)NC2=O)Br)N
2. InChI: InChI=1S/C11H10BrN3O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H,14,16,17)
3. InChIKey: MKHMQYHCJPMREC-UHFFFAOYSA-N