Mrv1572004251606082D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009446

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(NC(O)=N)NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)

> <INCHI_KEY>
CZAUMIGWDFREBR-UHFFFAOYSA-N

> <FORMULA>
C6H12N4O2

> <MOLECULAR_WEIGHT>
172.188

> <EXACT_MASS>
172.096025642

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.899892521779705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxy-6-methyl-3,4,5,6-tetrahydropyrimidin-4-yl)carbamimidic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.815377730191149

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.7789679676749532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.743412759161102

> <JCHEM_PKA_STRONGEST_BASIC>
15.301029995992614

> <JCHEM_POLAR_SURFACE_AREA>
100.73

> <JCHEM_REFRACTIVITY>
52.1038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-6-methyl-3,4,5,6-tetrahydropyrimidin-4-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methyl-2-oxoperhydropyrimidin-4-ylurea

> <CAS>
1129-42-6

$$$$