
 446252-18-2

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.1704   -2.5524   -0.1311 C   0  0  0  0  0
    3.4415   -1.7691   -0.3075 C   0  0  0  0  0
    3.5260   -0.4465   -0.5576 C   0  0  0  0  0
    4.8559    0.2221   -0.7790 C   0  0  0  0  0
    5.9460   -0.6144   -0.3131 N   0  0  0  0  0
    5.8660   -1.9616   -0.1853 C   0  0  0  0  0
    6.8624   -2.6556   -0.0335 O   0  0  0  0  0
    4.6095   -2.4904   -0.1964 N   0  0  0  0  0
    5.1420    0.5671   -2.2097 C   0  0  0  0  0
    5.3265   -0.1872   -3.3530 C   0  0  0  0  0
    5.5658    0.7290   -4.4041 C   0  0  0  0  0
    5.5109    1.9815   -3.8402 C   0  0  0  0  0
    5.2558    1.8947   -2.5095 O   0  0  0  0  0
    2.3129    0.3999   -0.6969 C   0  0  0  0  0
    1.1961   -0.0185   -0.9578 O   0  0  0  0  0
    2.6314    1.6997   -0.4792 O   0  0  0  0  0
    1.5628    2.6571   -0.6022 C   0  0  0  0  0
    1.9939    3.9017    0.1646 C   0  0  0  0  0
    1.3306    2.9875   -2.0727 C   0  0  0  0  0
    2.3703   -3.5763    0.2036 H   0  0  0  0  0
    1.6267   -2.6230   -1.0784 H   0  0  0  0  0
    1.5271   -2.0936    0.6265 H   0  0  0  0  0
    4.9360    1.1260   -0.1625 H   0  0  0  0  0
    6.8860   -0.2460   -0.3512 H   0  0  0  0  0
    4.5788   -3.4912   -0.0379 H   0  0  0  0  0
    5.2963   -1.2670   -3.4127 H   0  0  0  0  0
    5.7570    0.5048   -5.4441 H   0  0  0  0  0
    5.6281    2.9834   -4.2296 H   0  0  0  0  0
    0.6462    2.2641   -0.1452 H   0  0  0  0  0
    2.9252    4.3110   -0.2428 H   0  0  0  0  0
    2.1929    3.6536    1.2129 H   0  0  0  0  0
    1.2241    4.6783    0.1297 H   0  0  0  0  0
    2.2585    3.3210   -2.5501 H   0  0  0  0  0
    0.5740    3.7695   -2.1879 H   0  0  0  0  0
    0.9953    2.1034   -2.6242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
446252-18-2

>  <PubChem CID>
2748294

>  <Formula>
C13H16N2O4

>  <Molecular Weight>
264.281000

>  <IUPAC Name>
propan-2-yl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(NC(=O)N1)C2=CC=CO2)C(=O)OC(C)C

>  <Isomeric SMILES>
CC1=C(C(NC(=O)N1)C2=CC=CO2)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)

>  <InChI Key>
AMVBLUKTOOTWMN-UHFFFAOYSA-N

