448672
  -OEChem-10051720203D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.1425    0.4384   -0.4439 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0811   -1.0616   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    1.2483    0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.2520   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.0488    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.3825   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    0.0471    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    1.7799   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.0560   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -1.0051    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    1.1830    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.1067   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.1399   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -0.9442    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    0.7310    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    1.1220    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.6136   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.1245   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.7974   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    2.5203   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.7893   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -1.2060    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -1.0917    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    2.1019    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -3.0460   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -2.1797   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -0.2376   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    1.1583   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4861    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03653

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UMZINNCUCWRLDQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCN(C)CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)

> <INCHI_KEY>
UMZINNCUCWRLDQ-UHFFFAOYSA-N

> <FORMULA>
C9H16N4

> <MOLECULAR_WEIGHT>
180.2501

> <EXACT_MASS>
180.137496532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7839753423323222

> <JCHEM_AVERAGE_POLARIZABILITY>
20.493492210951565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.6821498326666667

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.497652565411838

> <JCHEM_POLAR_SURFACE_AREA>
55.040000000000006

> <JCHEM_REFRACTIVITY>
55.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$