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Chemistry
Heterocyclic Building Blocks
Pyrimidines
methylpyrimidine
6-Chloro-N4-methylpyrimidine-2,4-diamine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrimidines
Amines Chlorides
methylpyrimidine
4-chloropyrimidin-2-amine

[ CAS No. 1005-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1005-37-4
Chemical Structure| 1005-37-4
Structure of 1005-37-4 * Storage: {[proInfo.prStorage]}

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For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1005-37-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1005-37-4 ]

SDS Specification
Alternatived Products of [ 1005-37-4 ]
Product Citations

Product Details of [ 1005-37-4 ]

CAS No. :1005-37-4 MDL No. :MFCD02091108
Formula : C5H7ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :CXWJDRREGHIEMH-UHFFFAOYSA-N
M.W : 158.59 Pubchem ID :235446
Synonyms :

Calculated chemistry of [ 1005-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.75
TPSA : 63.83 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.94 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.37 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.732 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1005-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1005-37-4 ]

* 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 [ 1005-37-4 ]

[ 1005-37-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 280-13-7 ]
  • [ 1005-37-4 ]
  • N4-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-2,4-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.5 mg With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 150℃; for 2h;Sealed tube; 6-Chloro-N -methyl-pyrimidine-2,4-diamine (20,00 mg; 0,13 mmol) is dissolved in dimethyl sulfoxide (5,00 ml) and N-ethyldiisopropylamine (70,00 μΙ). 8-Oxa-3-aza-bicyclo[3.2.1]octane (21 ,00 mg; 0,14 mmol) is added and the mixture is heated for 2h at 150C in a closed vial. For work up the mixture is lyophilized and pyrified by HPLC giving 3,5 mg of the product as yellowish foam.
Reference： [1]Patent: WO2016/128140,2016,A1 .Location in patent: Page/Page column 78

Tags: 1005-37-4 synthesis path| 1005-37-4 SDS| 1005-37-4 COA| 1005-37-4 purity| 1005-37-4 application| 1005-37-4 NMR| 1005-37-4 COA| 1005-37-4 structure

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Categories
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Pyrimidines
4-chloropyrimidin-2-amine
Chemistry
Heterocyclic Building Blocks
Pyrimidines
methylpyrimidine
Chemistry
Organic Building Blocks
Amines
4-chloropyrimidin-2-amine
Chemistry
Organic Building Blocks
Chlorides

Technical Information

• Alkyl Halide Occurrence • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction
Historical Records

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[ 1005-37-4 ]

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