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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
Structure of 6642-31-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 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 :C4HN2(O)2(CH3)2(NH2) 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 ]      Expand+

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 ?2

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.

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

[ 6642-31-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 6642-31-5 ]
  • [ 3132-99-8 ]
  • [ 538-28-3 ]
  • [ 1008438-40-1 ]
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  • [ 104-87-0 ]
  • [ 1008438-31-0 ]
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  • [ 459-57-4 ]
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  • [ 104-88-1 ]
  • [ 1008438-27-4 ]
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  • [ 89-98-5 ]
  • [ 1008438-33-2 ]
  • 6
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  • [ 99-61-6 ]
  • [ 1008438-37-6 ]
  • 7
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  • [ 538-28-3 ]
  • [ 555-16-8 ]
  • [ 1008438-30-9 ]
  • 8
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  • [ 538-28-3 ]
  • [ 100-52-7 ]
  • [ 1008438-24-1 ]
  • 9
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  • [ 538-28-3 ]
  • [ 100-52-7 ]
  • [ 13191-76-9 ]
  • 10
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  • [ 538-28-3 ]
  • [ 123-11-5 ]
  • [ 1008438-32-1 ]
  • 11
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  • [ 538-28-3 ]
  • [ 1122-91-4 ]
  • [ 1008438-29-6 ]
  • 12
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  • [ 538-28-3 ]
  • [ 135-02-4 ]
  • [ 1008438-35-4 ]
  • 13
  • [ 6642-31-5 ]
  • Ni(II)-(S)-BPB-D-Ala [ No CAS ]
  • [ 1393107-97-5 ]
  • (R)-2-amino-3-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propionic acid [ No CAS ]
  • [ 96293-17-3 ]
YieldReaction ConditionsOperation in experiment
1.16 g; > 95% General procedure: To 6.6 g (13 mmol) of 1 in 30 ml of MeCN were added 5.4 g (39 mmol) of K2CO3 and 26 mmol of the nucleophile 2a (8.4 g), 2b (9.0 g), 2c (7.2 g), 2d (5.18 g) 2e (6.01 g), 2f (5.5 g), 2g (5.67 g), 2h (5.67 g), 2i (4.58 g), 2j (6.63 g), 2k (5.05 g), 2l (3.28 g), 2m (8.54 g), 2n (5.31 g). The reaction mixture was stirred at room temperature or at 50 C (in case of 2a, 2g, 2h, 2m, and 2n) under an argon atmosphere. The course of the reaction was monitored by TCL (SiO2, CH3COCH3/CHCl3, 1:3) by following the disappearance of the initial complexes 1. Upon completion of the reaction, the mixture was filtered and extracted by CHCl3 (3 × 50 ml). A small part of the mixture (0.5 g) was separated by column chromatography (20 × 30 cm, SiO2, CH3Cl/CH3COCH3 (5:1)) and the structure and absolute configuration of the pure major diastereomer of complexes 3a-n were established by spectroscopic methods. 4.3. Isolation of the target amino acids 4a-n. Decomposition of the diastereomeric complexes 3a-k and isolation of the target beta-substituted alpha-amino acids 4a-k were carried out according to the literature.(d) and (e)
  • 14
  • [ 6642-31-5 ]
  • [ 89891-69-0 ]
  • 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile [ No CAS ]
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