
 N-(4-chlorobenzyl)-2,4-dioxo-3-pentyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6367   -1.0803   -2.5163 C   0  0  0  0  0
    2.1631    0.3645   -2.4588 C   0  0  0  0  0
    2.7724    1.1609   -1.3028 C   0  0  0  0  0
    4.2874    1.3292   -1.4190 C   0  0  0  0  0
    4.8494    2.1537   -0.2567 C   0  0  0  0  0
    6.2977    2.2981   -0.3641 N   0  0  0  0  0
    7.0885    1.2637    0.1347 C   0  0  0  0  0
    6.6444    0.2567    0.6787 O   0  0  0  0  0
    8.5490    1.4108   -0.0195 C   0  0  0  0  0
    9.0421    2.5450   -0.6551 C   0  0  0  0  0
   10.4181    2.7292   -0.8114 C   0  0  0  0  0
   11.3054    1.7665   -0.3096 C   0  0  0  0  0
   10.8035    0.6091    0.3036 C   0  0  0  0  0
    9.4260    0.4313    0.4530 C   0  0  0  0  0
   12.7840    1.9212   -0.4062 C   0  0  0  0  0
   13.5003    0.9269   -0.4254 O   0  0  0  0  0
   13.2681    3.2097   -0.4207 N   0  0  0  0  0
   14.6852    3.4864   -0.4853 C   0  0  0  0  0
   15.1329    3.7081   -1.9067 C   0  0  0  0  0
   15.0691    4.9812   -2.4919 C   0  0  0  0  0
   15.4817    5.1727   -3.8130 C   0  0  0  0  0
   15.9536    4.0922   -4.5562 C   0  0  0  0  0
   16.0093    2.8198   -3.9935 C   0  0  0  0  0
   15.5941    2.6277   -2.6744 C   0  0  0  0  0
   16.4672    4.3324   -6.1808 Cl  0  0  0  0  0
    8.1531    3.4979   -1.1447 N   0  0  0  0  0
    6.7942    3.4034   -1.0342 C   0  0  0  0  0
    6.0965    4.2879   -1.5286 O   0  0  0  0  0
    2.0762   -1.6298   -3.2792 H   0  0  0  0  0
    2.4854   -1.5832   -1.5559 H   0  0  0  0  0
    3.6971   -1.1444   -2.7776 H   0  0  0  0  0
    1.0725    0.3691   -2.3456 H   0  0  0  0  0
    2.3854    0.8589   -3.4115 H   0  0  0  0  0
    2.5252    0.6724   -0.3524 H   0  0  0  0  0
    2.3023    2.1519   -1.2806 H   0  0  0  0  0
    4.5342    1.8150   -2.3710 H   0  0  0  0  0
    4.7753    0.3483   -1.4308 H   0  0  0  0  0
    4.6084    1.6670    0.6960 H   0  0  0  0  0
    4.3801    3.1443   -0.2393 H   0  0  0  0  0
   10.7887    3.6023   -1.3388 H   0  0  0  0  0
   11.4859   -0.1543    0.6746 H   0  0  0  0  0
    9.0445   -0.4660    0.9366 H   0  0  0  0  0
   12.6467    3.9986   -0.3378 H   0  0  0  0  0
   15.2548    2.6710   -0.0251 H   0  0  0  0  0
   14.8727    4.3849    0.1137 H   0  0  0  0  0
   14.7036    5.8323   -1.9219 H   0  0  0  0  0
   15.4346    6.1640   -4.2557 H   0  0  0  0  0
   16.3709    1.9740   -4.5721 H   0  0  0  0  0
   15.6275    1.6274   -2.2432 H   0  0  0  0  0
    8.4837    4.3190   -1.6352 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
N-(4-chlorobenzyl)-2,4-dioxo-3-pentyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide

>  <PubChem CID>
15988056

>  <Formula>
C21H22ClN3O3

>  <Molecular Weight>
399.875000

>  <IUPAC Name>
N-[(4-chlorophenyl)methyl]-2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC3=CC=C(C=C3)Cl)NC1=O

>  <Isomeric SMILES>
CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC3=CC=C(C=C3)Cl)NC1=O

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O3/c1-2-3-4-11-25-20(27)17-10-7-15(12-18(17)24-21(25)28)19(26)23-13-14-5-8-16(22)9-6-14/h5-10,12H,2-4,11,13H2,1H3,(H,23,26)(H,24,28)

>  <InChI Key>
AMCPRHQLQMFRSN-UHFFFAOYSA-N

