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[ CAS No. 6642-31-5 ] {[proInfo.proName]}

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Chemical Structure| 6642-31-5
Chemical Structure| 6642-31-5
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Product Details of [ 6642-31-5 ]

CAS No. :6642-31-5 MDL No. :MFCD00006552
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFGRNTYELNYSKJ-UHFFFAOYSA-N
M.W : 155.15 Pubchem ID :81152
Synonyms :
6-Amino-1,3-dimethyluracil
Chemical Name :6-Amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 6642-31-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.89
TPSA : 70.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : -1.33
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : -0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.53
Solubility : 46.3 mg/ml ; 0.298 mol/l
Class : Very soluble
Log S (Ali) : 0.1
Solubility : 195.0 mg/ml ; 1.26 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.22
Solubility : 94.1 mg/ml ; 0.607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 6642-31-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6642-31-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 6642-31-5 ]
  • Downstream synthetic route of [ 6642-31-5 ]

[ 6642-31-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 873-83-6 ]
  • [ 74-88-4 ]
  • [ 6642-31-5 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With potassium hydroxide In ethanol for 0.666667 h; Heating
Stage #2: for 8 h; Heating
To a heated ethanolic KOH solution (0.56 g, 10 mmol in 50 ml ethanol) compound 1 (1.27 g, 10 mmol) was added and heating was continuous for 40 min. The mixture was allowed to cool to room temperature, and methyl iodide (20 mmol) was added. The mixture was stirred under heating for 8 h and then allowed to cool to room temperature and finally poured into cold H2O (100 ml), The final product ppt. was filtered and washed with 100 ml H2O and crystallized from methanol to afford 2 as yellow crystals.
Reference: [1] Letters in Drug Design and Discovery, 2015, vol. 12, # 6, p. 471 - 478
[2] DRP/DRBP Org.Chem.,
[3] Patent: CN104744471, 2016, B, . Location in patent: Paragraph 0026; 0027; 0028
  • 2
  • [ 96-31-1 ]
  • [ 372-09-8 ]
  • [ 6642-31-5 ]
YieldReaction ConditionsOperation in experiment
80% for 4 h; Reflux To warmed ethanolic sodium ethoxide solution (prepared by dissolving (10 mmol) of sodium metal in 40 ml absolute ethanol), was added each of 1,3-dimethylurea and 2-cyanoacetic acid (10 mmol), the refluxing was continued for 2- 4 h with control by (TLC) and then cooled to room temperature, poured into cold water (100 ml). The solid product precipitated was filtered off, washed with water and dried, to produce compound 2 in high yields as yellow crystals (80 percent) from methanol.
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 34, p. 5727 - 5729
[2] Letters in Drug Design and Discovery, 2015, vol. 12, # 6, p. 471 - 478
[3] Journal of the American Chemical Society, 1954, vol. 76, p. 2798
[4] Journal of Organic Chemistry, 1951, vol. 16, p. 1879,1881,1887
[5] Journal of Molecular Structure, 1997, vol. 435, # 2, p. 133 - 141
[6] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3682 - 3692
[7] European Journal of Medicinal Chemistry, 2009, vol. 44, # 5, p. 2122 - 2127
[8] Arzneimittel-Forschung/Drug Research, 2010, vol. 60, # 3, p. 131 - 136
[9] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 4, p. 1739 - 1742
[10] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 3, p. 385 - 390
[11] Archives of Pharmacal Research, 2012, vol. 35, # 8, p. 1355 - 1368
[12] Drug Development Research, 2016, p. 241 - 250
  • 3
  • [ 61541-41-1 ]
  • [ 6642-31-5 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 9, p. 3377 - 3379
[2] Monatshefte fur Chemie, 1996, vol. 127, # 8-9, p. 917 - 925
[3] Monatshefte fur Chemie, 1996, vol. 127, # 8-9, p. 917 - 925
  • 4
  • [ 873-83-6 ]
  • [ 77-78-1 ]
  • [ 6642-31-5 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Journal of the American Pharmaceutical Association (1912-1977), 1948, vol. 37, p. 62
[3] Patent: CN104744468, 2016, B, . Location in patent: Paragraph 0029
  • 5
  • [ 54660-80-9 ]
  • [ 89-25-8 ]
  • [ 6642-31-5 ]
  • [ 4702-90-3 ]
Reference: [1] Synlett, 2009, # 12, p. 1982 - 1984
  • 6
  • [ 16044-79-4 ]
  • [ 6642-31-5 ]
  • [ 59797-01-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 2, p. 191 - 200[2] Khimiya Geterotsiklicheskikh Soedinenii, 1990, vol. 26, # 2, p. 224 - 233
  • 7
  • [ 96-31-1 ]
  • [ 105-56-6 ]
  • [ 6642-31-5 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 2, p. 191 - 200[2] Khimiya Geterotsiklicheskikh Soedinenii, 1990, vol. 26, # 2, p. 224 - 233
[3] Journal of Combinatorial Chemistry, 2010, vol. 12, # 4, p. 510 - 517
  • 8
  • [ 39615-79-7 ]
  • [ 6642-31-5 ]
Reference: [1] Heterocycles, 2000, vol. 53, # 2, p. 347 - 351
[2] Chemische Berichte, 1908, vol. 41, p. 524
[3] Chemische Berichte, 1908, vol. 41, p. 524
[4] Chemische Berichte, 1908, vol. 41, p. 524
[5] Chemische Berichte, 1908, vol. 41, p. 524
[6] Patent: DE182559, , ,
[7] Green Chemistry, 2012, vol. 14, # 2, p. 296 - 299
[8] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1147
[9] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1147
  • 9
  • [ 598-94-7 ]
  • [ 105-56-6 ]
  • [ 6642-31-5 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1140
[2] Justus Liebigs Annalen der Chemie, 1923, vol. 432, p. 287
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1139
  • 10
  • [ 99747-54-3 ]
  • [ 6642-31-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 8-9, p. 917 - 925
  • 11
  • [ 96-31-1 ]
  • [ 108-24-7 ]
  • [ 372-09-8 ]
  • [ 6642-31-5 ]
Reference: [1] Journal of Chemical Crystallography, 2012, vol. 42, # 7, p. 711 - 720
  • 12
  • [ 16044-79-4 ]
  • [ 98-86-2 ]
  • [ 6642-31-5 ]
  • [ 59797-01-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 2, p. 191 - 200[2] Khimiya Geterotsiklicheskikh Soedinenii, 1990, vol. 26, # 2, p. 224 - 233
  • 13
  • [ 2434-53-9 ]
  • [ 77-78-1 ]
  • [ 6642-31-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1946, vol. 16, p. 179,183[2] Chem.Abstr., 1947, p. 96
[3] Yakugaku Zasshi, 1954, vol. 74, p. 674,676,678,681[4] Chem.Abstr., 1954, p. 10743
  • 14
  • [ 6972-77-6 ]
  • [ 6642-31-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1946, vol. 16, p. 179,183[2] Chem.Abstr., 1947, p. 96
  • 15
  • [ 598-94-7 ]
  • [ 372-09-8 ]
  • [ 6642-31-5 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 3047[2] Chem. Zentralbl., 1901, vol. 72, # I, p. 548
  • 16
  • [ 96-31-1 ]
  • [ 105-34-0 ]
  • [ 6642-31-5 ]
Reference: [1] Chemicke Zvesti, 1952, vol. 6, p. 357[2] Chem.Abstr., 1954, p. 7019
  • 17
  • [ 598-94-7 ]
  • [ 16130-58-8 ]
  • [ 769-42-6 ]
  • [ 6642-31-5 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 466
[2] Chemische Berichte, 1908, vol. 41, p. 524
  • 18
  • [ 6642-31-5 ]
  • [ 6972-27-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1958, vol. 612, p. 158,162
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