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[ CAS No. 109-12-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 109-12-6
Chemical Structure| 109-12-6
Structure of 109-12-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 109-12-6 ]

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Product Details of [ 109-12-6 ]

CAS No. :109-12-6 MDL No. :MFCD00006089
Formula : C4H5N3 Boiling Point : -
Linear Structure Formula :(C4H3N2)NH2 InChI Key :LJXQPZWIHJMPQQ-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :7978
Synonyms :
Chemical Name :Pyrimidin-2-amine

Calculated chemistry of [ 109-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.44
TPSA : 51.8 ?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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.93
Solubility : 11.3 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -0.41
Solubility : 36.9 mg/ml ; 0.388 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 5.93 mg/ml ; 0.0624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 109-12-6 ]

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

Application In Synthesis of [ 109-12-6 ]

* 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 [ 109-12-6 ]

[ 109-12-6 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 109-12-6 ]
  • [ 1445-39-2 ]
YieldReaction ConditionsOperation in experiment
22.2% With sulfuric acid; iodine; acetic acid; periodic acid; In water; at 80℃; for 24h;Inert atmosphere; Mixture of 2-aminopyrimidine (2.4 g, 25 mmol, 1.0 eq.) and elemental iodine (2.7 g, 10.7 mmol, 0.43eq.) was added to 60 ml of glacial acetic acid, and then added periodic acid (0.86 g, 3.76 mmol, 0.15 eq.) and 0.5 ml concentrated sulfuric acid dissolved in sulfuric acid solution 3 ml of water. Place reactions in a nitrogen atmosphere , the reaction was heated to 80 C for 24 hours. The reaction was then poured into a saturated aqueous solution of sodium thiosulfate in until a clear solution, (200 ml × 3) and extracted with dichloromethane, the combined organic phase was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure, after column chromatography silica gel to give a white solid 2-amino-5-iodopyrimidine (1.4 g, yield 22.2%).
0.4 g With iodine; In dimethyl sulfoxide; at 120℃; for 1h; To a solution of pyrimidin-2-amine (1.0 g, 0.010 mol) in DMSO (10 mL) was added iodine (3.2 g, 0.012 mol). The reaction mixture was stirred at 120C for 1 h. The reaction mass was quenched in water and excess of iodine was neutralised with sodium metabisulphate. The reaction mass was extracted with ethyl acetate and concentrated to afford 0.400 g of the desired product.
  • 2
  • [ 109-12-6 ]
  • [ 51012-64-7 ]
  • [ 134044-48-7 ]
  • 3
  • [ 109-12-6 ]
  • [ 59804-25-0 ]
  • [ 59804-47-6 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 20 By reacting 2-amino-pyrimidine with 3-carbomethoxy-4-hydroxy-2-methyl-thieno[2,3-e]-1,2-thiazine 1,1-dioxide for 18 hours in a manner analogous to that described in Example 1, there is obtained 4-hydroxy-2-methyl-N-(2-pyrimidinyl)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide of decomposition point 221-223 C (recrystallisation from ethanol).
  • 4
  • [ 109-12-6 ]
  • [ 1186-73-8 ]
  • methyl 2-hydroxy-4-oxo-4H-pyrimido<1,2-a>pyrimidine-3-carboxylate [ No CAS ]
  • 5
  • [ 109-12-6 ]
  • [ 1186-73-8 ]
  • N3-(pyrimidin-2-yl)-2-hydroxy-4-oxopyrimido<1,2-a>pyrimidinecarboxamide [ No CAS ]
  • 6
  • [ 109-12-6 ]
  • [ 1600-27-7 ]
  • [ 7732-18-5 ]
  • [ 1445-39-2 ]
  • 7
  • [ 109-12-6 ]
  • [ 74205-82-6 ]
  • pyrimidin-2-yl-[1,2,4]triazol-1-ylmethyl-amine [ No CAS ]
  • 8
  • [ 109-12-6 ]
  • [ 301221-79-4 ]
  • 4-imidazo[1,2-<i>a</i>]pyrimidin-2-yl-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 9
  • [ 109-12-6 ]
  • [ 58656-98-7 ]
  • C15H17N3O2 [ No CAS ]
  • 10
  • [ 4795-29-3 ]
  • [ 7154-73-6 ]
  • [ 2038-03-1 ]
  • [ 4572-03-6 ]
  • [ 27757-85-3 ]
  • [ 109-12-6 ]
  • [ 3731-53-1 ]
  • [ 107-10-8 ]
  • [ 7663-77-6 ]
  • [ 6628-04-2 ]
  • [ 2620-50-0 ]
  • polystyrene carboxaldehyde resin [ No CAS ]
  • [ 5071-96-5 ]
  • [ 617-89-0 ]
  • [ 28466-26-4 ]
  • [ 42185-03-5 ]
  • [ 453-71-4 ]
  • [ 19293-58-4 ]
  • [ 75-04-7 ]
  • [ 62-53-3 ]
  • [ 1003-03-8 ]
  • [ 51387-90-7 ]
  • [ 74-89-5 ]
  • [ 100-46-9 ]
  • [ 4152-90-3 ]
  • [ 68-41-7 ]
  • C9H8FN2O3Pol [ No CAS ]
  • C10H10FN2O3Pol [ No CAS ]
  • C11H12FN2O3Pol [ No CAS ]
  • C14H10FN2O3Pol [ No CAS ]
  • C11H8FN4O3Pol [ No CAS ]
  • C12H8FN4O3Pol [ No CAS ]
  • C13H10FN2O4Pol [ No CAS ]
  • C15H12FN2O3Pol [ No CAS ]
  • C14H11FN3O3Pol [ No CAS ]
  • C13H14FN2O3Pol [ No CAS ]
  • C13H10FN2O3PolS [ No CAS ]
  • C13H16FN2O4Pol [ No CAS ]
  • C13H14FN2O4Pol [ No CAS ]
  • C16H14FN2O4Pol [ No CAS ]
  • C11H9FN3O5Pol [ No CAS ]
  • C15H11ClFN2O3Pol [ No CAS ]
  • C17H17FN3O3Pol [ No CAS ]
  • C14H17FN3O3Pol [ No CAS ]
  • C14H17FN3O4Pol [ No CAS ]
  • C15H19FN3O3Pol [ No CAS ]
  • C16H12FN2O5Pol [ No CAS ]
  • C18H13FN3O3Pol [ No CAS ]
  • C15H17FN3O4Pol [ No CAS ]
  • C16H22FN4O3Pol [ No CAS ]
YieldReaction ConditionsOperation in experiment
A library of compounds in which R4 was various groups having the formula [CONHR ?] was prepared by the process described above using 4-fluoro-3-nitrobenzoic acid, as follows: [72] Aldehyde resin was mixed with a primary amine (R17-NH2) in [DICHLOROETHANE] (DCE), triethylorthoformate (TEOF), and DMF (containing [1%] acetic acid) in a 1: 1: 1 ratio. After shaken overnight, sodium triacetoxyborohydride (20 eq. ) dissolved in DMF was added (Abdel-Magid, A. F. , et al., Tetrahedron Lett, 3 1: 5595-5598 (1990) ). After the mixture was shaken at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL), [MEOH] [(3 X 5] mL), DMF [(3 X 5] mL), [MEOH] [(3 X 5] mL), and [CH2CL2] [(3 X 5] mL). The resin was washed twice with 5 mL DMF containing [1%] Hunig's base. To the filtered resin was added a mixture of 4-fluoro-3-nitrobenzoic acid (FNBA, 10 eq. ) and diisopropylcarbodiimide (DIC, 5 eq. ) in 2: 1 DMF : DCM. After shaking at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL) and [CH2C12] (3 x 5 mL). [73] The resin was shaken with a primary amine [(R2-NH2)] in DMF for 8 hrs, filtered, and washed with DMF (6 x 5 mL), [MEOH] [(3 X 5] mL), and CH2C12 (3 x 5 mL). The aryl nitro group was reduced by the addition of tin (II) chloride dihydrate (20 eq. , >2 M) and N-methyl morpholine (NMM, 20 eq. ) in N-methyl pyrrolidinone (NMP). After shaken at room temperature overnight, the resin was filtered and washed with NMP (3 x 5 mL), [MEOH] (3 x 5 mL), and [CH2CI2 (3 X 5] mL). The resulting resin was shaken at room temperature with cyanogen bromide (5 eq. ) overnight, filtered, and washed with CH2Cl2 (3 x 5 mL), [MEOH] (3 x 5 mL), and CH2CI2 (3 x 5 mL). To produce a free amine, the resin was shaken for 30 min. in CHCl2 with the addition of sodium methoxide in methanol, filtered, and washed with CH2Cl2 [(4 X 5] mL). [[74]] In the final diversification step, the resin was heated at 500 C in DMF with a mono- substituted epoxide [[RLCH (-CH2O-)].] After shaking for 2 to 4 days the resin was filtered and washed with DMF (5 x 5 mL), [MEOH] [(3 X 5] mL), and CH2Cl2 (3 x 5 mL). T he resin-bound benzimidazole was cleaved from the solid-support by treatment with TFA: [CH2C12] (2: 3) for 1 hour at room temperature.
  • 11
  • [ 109-12-6 ]
  • [ 131184-73-1 ]
  • [ 1194551-51-3 ]
  • 12
  • [ 109-12-6 ]
  • [ 2012-74-0 ]
  • [ 1208552-65-1 ]
  • 13
  • [ 109-12-6 ]
  • [ 109466-87-7 ]
  • [2-nitro-4-(trifluoromethyl)phenyl](pyrimidin-2-ylamino)methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% In acetonitrile; at 20℃; for 2h; General procedure: Equimolar amounts of 2-aminopyrimidine and a suitable nitrobenzaldehyde derivative weredissolved in acetonitrile and stirred on a magnetic stirrer for two hours at room temperature (or slightlyheated, up to 50 C). Crystals obtained upon slow evaporation of the solvent were afterwards filteredoff, washed with a small amount of acetonitrile and then diethyl ether and air-dried.
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