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[ CAS No. 185040-32-8 ] {[proInfo.proName]}

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Chemical Structure| 185040-32-8
Chemical Structure| 185040-32-8
Structure of 185040-32-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 185040-32-8 ]

CAS No. :185040-32-8 MDL No. :MFCD04115117
Formula : C7H9N3OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :WGUCZWYLSKPURM-UHFFFAOYSA-N
M.W : 183.23 Pubchem ID :10607520
Synonyms :
Chemical Name :4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde

Calculated chemistry of [ 185040-32-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.45
TPSA : 80.18 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.76 mg/ml ; 0.00961 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.394 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.531 mg/ml ; 0.0029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 185040-32-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 185040-32-8 ]

* 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 [ 185040-32-8 ]

[ 185040-32-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13781-53-8 ]
  • [ 185040-32-8 ]
  • [ 214983-01-4 ]
  • 2
  • [ 67197-53-9 ]
  • [ 185040-32-8 ]
  • 6-(2,6-dibromo-phenyl)-8-methyl-2-methylsulfanyl-8<i>H</i>-pyrido[2,3-<i>d</i>]pyrimidin-7-one [ No CAS ]
  • 3
  • [ 75279-55-9 ]
  • [ 185040-32-8 ]
  • 6-(2-chloro-6-fluoro-phenyl)-8-methyl-2-methylsulfanyl-8<i>H</i>-pyrido[2,3-<i>d</i>]pyrimidin-7-one [ No CAS ]
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