Mrv1572004221604132D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  5  1  4  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017762

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=C(C)NC(=NCC)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

> <INCHI_KEY>
BBXXLROWFHWFQY-UHFFFAOYSA-N

> <FORMULA>
C11H19N3O

> <MOLECULAR_WEIGHT>
209.293

> <EXACT_MASS>
209.152812244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5353462442144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2140845323333327

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.034760093737813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.991430044446228

> <JCHEM_PKA_STRONGEST_BASIC>
1.189153461405944

> <JCHEM_POLAR_SURFACE_AREA>
56.980000000000004

> <JCHEM_REFRACTIVITY>
62.1726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-2-(ethylimino)-6-methyl-1H-pyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethirimol

> <CAS>
23947-60-6

> <SYNONYMS>
5-butyl-2-(ethylamino)-6-methylpyrimidin-4-ol

$$$$