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Chemical Structure| 2078-71-9 Chemical Structure| 2078-71-9

Structure of 2078-71-9

Chemical Structure| 2078-71-9

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CAS No.: 2078-71-9

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Product Details of [ 2078-71-9 ]

CAS No. :2078-71-9
Formula : C3H8N2O2
M.W : 104.11
SMILES Code : O=C(N)NCCO
MDL No. :MFCD00059080
InChI Key :CLAHOZSYMRNIPY-UHFFFAOYSA-N
Pubchem ID :73984

Safety of [ 2078-71-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 2078-71-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 0.67
Num. rotatable bonds 3
Num. H-bond acceptors 2.0
Num. H-bond donors 3.0
Molar Refractivity 23.79
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

75.35 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.38
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-1.72
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-1.35
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-1.29
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.45
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-1.09

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.8
Solubility 651.0 mg/ml ; 6.25 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

0.65
Solubility 466.0 mg/ml ; 4.48 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.32
Solubility 216.0 mg/ml ; 2.07 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-8.16 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.02

Application In Synthesis of [ 2078-71-9 ]

* 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 [ 2078-71-9 ]

[ 2078-71-9 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 75-21-8 ]
  • [ 57-13-6 ]
  • [ 497-25-6 ]
  • [ 2078-71-9 ]
  • [ 142-27-8 ]
  • 2
  • [ 75-21-8 ]
  • [ 57-13-6 ]
  • [ 2078-71-9 ]
  • [ 142-27-8 ]
  • 3
  • [ 2078-71-9 ]
  • [ 42466-67-1 ]
  • 6-amino-1-(2-hydroxy-ethyl)-2-oxo-1,2-dihydro-pyrimidine-5-carboxylic acid ethyl ester [ No CAS ]
  • 4
  • [ 2078-71-9 ]
  • [ 40380-05-0 ]
  • 5
  • [ 2078-71-9 ]
  • [ 122-04-3 ]
  • 4-nitro-benzoic acid-(2-ureido-ethyl ester) [ No CAS ]
  • 6
  • [ 2078-71-9 ]
  • [ 122-51-0 ]
  • [ 109-77-3 ]
  • <i>N</i>-(2,2-dicyano-vinyl)-<i>N</i>'-(2-hydroxy-ethyl)-urea [ No CAS ]
  • 7
  • [ 2078-71-9 ]
  • [ 122-51-0 ]
  • [ 105-34-0 ]
  • [ 116865-90-8 ]
  • 8
  • [ 2078-71-9 ]
  • [ 105-56-6 ]
  • [ 56075-69-5 ]
YieldReaction ConditionsOperation in experiment
59.4% With sodium; In ethanol;Cooling with ice; Reflux; Synthesis of 1-hydroxy-ethyl-6-aminouracil (compound 1) Metal sodium (2.8 g, 120 mmol) was added carefully in 90 mL of ethanol anhydride in a 200 mL mad apple-type flask with a stirrer coated with fluoropolymer in ice bath with constant stirring and was completely dissolved. Then, 6.3 g (60 mmol) of hydroxyethylurea and 6.4 mL (60 mmol) of ethylcyanoacetate were added and refluxed for seven hr. The obtained solution was filtrated, washed with ethanol, solubilized in water, neutralized with 1.0 M diluted hydrochloric acid, filtrated and provided white pellets, which were recrystallized in water and gave compound 1 as a white crystal (6.1 g, 35.6 mmol, yield: 59.4percent); 1H NMR (DMSO-d6, 400 MHz): delta 3.54 (t, 2H, NCH2CH2, 9.6 Hz), 3.83 (t, 2H, CH2OH, 9.6 Hz), 4.57 (br, 1H, CHCNH2), 5.09 (br, 1H, OH), 6.61 (br, 2H, NH2), 10.32 (br, 1H, NH); 13C NMR (DMSO-d6, 100 MHz): delta 44.13 (NaC2CH2), 59.28 (CH2OH), 76.52 (CHCNH2), 151.87, 157.04, 162.89.
  • 9
  • [ 2078-71-9 ]
  • [ 102-92-1 ]
  • <i>N</i>-(2-<i>trans</i>-cinnamoyloxy-ethyl)-<i>N</i>'-<i>trans</i>-cinnamoyl-urea [ No CAS ]
  • 10
  • [ 2078-71-9 ]
  • [ 119-67-5 ]
  • [ 100061-11-8 ]
  • 11
  • [ 461-72-3 ]
  • [ 2078-71-9 ]
  • 13
  • [ 2078-71-9 ]
  • [ 100-44-7 ]
  • [ 22283-20-1 ]
  • 14
  • [ 2078-71-9 ]
  • [ 122-04-3 ]
  • [ 15025-32-8 ]
  • 17
  • [ 556-89-8 ]
  • [ 141-43-5 ]
  • [ 2078-71-9 ]
  • 18
  • [ 2078-71-9 ]
  • [ 996-50-9 ]
  • [ 109-89-7 ]
  • [ 75226-87-8 ]
  • 19
  • [ 2078-71-9 ]
  • [ 999-97-3 ]
  • [ 1118-02-1 ]
  • [ 75226-87-8 ]
  • 23
  • [ 2078-71-9 ]
  • [ 76-67-5 ]
  • [ 80022-83-9 ]
  • 24
  • [ 2078-71-9 ]
  • C43H16BrF63OSi [ No CAS ]
  • [2-({4-[tris(2-(perfluorodecyl)ethyl)silyl]benzoyl}oxy)ethyl]urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
Among the compounds of formula (I), mention may be made especially of the following preferred compounds:urea...isobutylureatert-butylureacyclopentylurea1-ethoxyurea2-hydroxyethylureaN-(2-hydroxypropyl)ureaN-(3-hydroxypropyl)ureaN-(2-dimethylaminopropyl)urea...
Among the compounds of formula (I), mention may be made especially of the following particularly preferred compounds:ureamethylureaethylureapropylurea1-ethoxyurea2-hydroxyethylureaN-(2-hydroxypropyl)ureaN-(3-hydroxypropyl)ureaN-(2-dimethylaminopropyl)ureaN-(3-dimethylaminopropyl)urea...
  • 26
  • [ 590-28-3 ]
  • hydrochloride of β-oxy-ethylamine [ No CAS ]
  • [ 2078-71-9 ]
  • 27
  • [ 2002-24-6 ]
  • sodium cyanate [ No CAS ]
  • [ 2078-71-9 ]
  • 28
  • [ 2078-71-9 ]
  • [ 10035-10-6 ]
  • [ 40380-05-0 ]
  • 29
  • [ 2078-71-9 ]
  • [ 3720-97-6 ]
  • (1R*,5S*)-2-(2-hydroxyethyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione [ No CAS ]
  • 30
  • [ 590-28-3 ]
  • [ 141-43-5 ]
  • [ 2078-71-9 ]
  • 31
  • [ 116-14-3 ]
  • [ 2078-71-9 ]
  • ethyl ether-ethyl acetate [ No CAS ]
  • 2-(tetrafluoroethoxy)ethylurea [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In anhydrous DMF-THF; EXAMPLE 5 Preparation of 2-(tetrafluoroethoxy)ethylurea. According to the modalities already described in example 1, 4.8 l of tetrafluoroethylene were absorbed in the reaction mixture consisting of 2-hydroxyethyl-urea (20.6 g), prepared from ethanolamine according to known methods, and sodium hydride (0.5 g) in 100 ml of anhydrous DMF-THF (1:1). At the end of the reaction one acidified cautiously with concentrated HCl, the solvents were evaporated at reduced pressure and the residue was treated with 150 ml of 1:1 ethyl ether-ethyl acetate. One filtered and the filtrate was evaporated at reduced pressure till a constant weight was reached, thereby obtaining 36 g of 2-(tetrafluoroethoxy)ethylurea as a light yellow liquid.
  • 32
  • [ 2078-71-9 ]
  • [ 75-87-6 ]
  • 1-(2,2,2-trichloro-1-hydroxyethyl)-3-[2-(2,2,2-trichloro-1-hydroxyethoxy)-ethyl]urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3 1-(2,2,2-trichloro-1-hydroxyethyl)-3-[2-(2,2,2-trichloro-1-hydroxyethoxy)-ethyl]urea 52 g (0.5 mole) of monoethanolurea was heated to 80° C.; 149.0 g (1.01 mole) of chloral was added dropwise thereto between 80°-90° C. with stirring and heated between 80°-90° C. for an additional hour. On cooling, a clear viscous liquid product was obtained that weighed 200 g.
 

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