
 2-methylpropyl 6-(6-bromo(2H-benzo[d]1,3-dioxolan-5-yl))-3,4-dimethyl-2-oxo-1, 3,6-trihydropyrimidine-5-carboxylate

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0127   -0.7298    0.5008 C   0  0  0  0  0
    2.4808   -0.4361    0.2948 C   0  0  0  0  0
    2.9710    0.8073    0.0906 C   0  0  0  0  0
    4.4020    1.0287   -0.3142 C   0  0  0  0  0
    5.2055   -0.0718    0.1614 N   0  0  0  0  0
    4.7582   -1.3547    0.2304 C   0  0  0  0  0
    5.5804   -2.2656    0.2908 O   0  0  0  0  0
    3.3729   -1.5213    0.2732 N   0  0  0  0  0
    2.8870   -2.8884    0.4229 C   0  0  0  0  0
    4.6405    1.2193   -1.8138 C   0  0  0  0  0
    3.8630    0.5021   -2.7528 C   0  0  0  0  0
    4.1234    0.6528   -4.0989 C   0  0  0  0  0
    5.1254    1.4693   -4.5539 C   0  0  0  0  0
    5.9256    2.1776   -3.6879 C   0  0  0  0  0
    5.6850    2.0460   -2.3109 C   0  0  0  0  0
    6.8659    3.0039   -1.1647 Br  0  0  0  0  0
    5.2229    1.4663   -5.9097 O   0  0  0  0  0
    4.1643    0.5488   -6.2563 C   0  0  0  0  0
    3.4600    0.0297   -5.1088 O   0  0  0  0  0
    2.2094    2.0727    0.2521 C   0  0  0  0  0
    2.4557    3.0879   -0.3807 O   0  0  0  0  0
    1.3281    1.9716    1.2769 O   0  0  0  0  0
    0.6429    3.1704    1.6781 C   0  0  0  0  0
   -0.8016    3.1790    1.1603 C   0  0  0  0  0
   -1.5768    4.3356    1.7912 C   0  0  0  0  0
   -0.8627    3.2781   -0.3646 C   0  0  0  0  0
    0.6904   -1.5981   -0.0822 H   0  0  0  0  0
    0.3667    0.0830    0.1574 H   0  0  0  0  0
    0.8048   -0.9201    1.5579 H   0  0  0  0  0
    4.7626    1.9016    0.2400 H   0  0  0  0  0
    6.2113    0.0007    0.0815 H   0  0  0  0  0
    3.7014   -3.6157    0.4808 H   0  0  0  0  0
    2.2714   -3.1460   -0.4437 H   0  0  0  0  0
    2.3022   -2.9692    1.3441 H   0  0  0  0  0
    3.0734   -0.1779   -2.4510 H   0  0  0  0  0
    6.7220    2.8053   -4.0738 H   0  0  0  0  0
    4.5957   -0.2917   -6.8124 H   0  0  0  0  0
    3.4474    1.0677   -6.9030 H   0  0  0  0  0
    1.1865    4.0737    1.3776 H   0  0  0  0  0
    0.6372    3.1588    2.7741 H   0  0  0  0  0
   -1.2838    2.2359    1.4474 H   0  0  0  0  0
   -1.1196    5.3006    1.5467 H   0  0  0  0  0
   -1.5999    4.2383    2.8818 H   0  0  0  0  0
   -2.6130    4.3522    1.4370 H   0  0  0  0  0
   -0.3410    4.1712   -0.7251 H   0  0  0  0  0
   -1.9012    3.3326   -0.7091 H   0  0  0  0  0
   -0.4087    2.4022   -0.8376 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
2-methylpropyl 6-(6-bromo(2H-benzo[d]1,3-dioxolan-5-yl))-3,4-dimethyl-2-oxo-1, 3,6-trihydropyrimidine-5-carboxylate

>  <PubChem CID>
2864940

>  <Formula>
C18H21BrN2O5

>  <Molecular Weight>
425.279000

>  <IUPAC Name>
2-methylpropyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(NC(=O)N1C)C2=CC3=C(C=C2Br)OCO3)C(=O)OCC(C)C

>  <Isomeric SMILES>
CC1=C(C(NC(=O)N1C)C2=CC3=C(C=C2Br)OCO3)C(=O)OCC(C)C

>  <InChI Std. ID>
InChI=1S/C18H21BrN2O5/c1-9(2)7-24-17(22)15-10(3)21(4)18(23)20-16(15)11-5-13-14(6-12(11)19)26-8-25-13/h5-6,9,16H,7-8H2,1-4H3,(H,20,23)

>  <InChI Key>
JDZXOFUYCFMXGR-UHFFFAOYSA-N

