Mrv0541 04251301052D          

 16 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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   -0.4125    0.0000 N   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
    2.8579   -1.6500    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
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    0.0000 N   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3905

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
ISEUFVQQFVOBCY-UHFFFAOYSA-N

> <FORMULA>
C10H19N5O

> <MOLECULAR_WEIGHT>
225.2908

> <EXACT_MASS>
225.158960255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.154772815804627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2267410306666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47606031786901

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271979559440322

> <JCHEM_PKA_STRONGEST_BASIC>
4.970703012609704

> <JCHEM_POLAR_SURFACE_AREA>
71.96000000000001

> <JCHEM_REFRACTIVITY>
67.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ontrack

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3905

> <NAME>
Prometon

> <CAS>
1610-18-0

> <SYNONYMS>
2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine; 2,4-Bis(isopropylamino)-6-methoxy-S-triazine; 2-Methoxy-4,6-bis(isopropylamino)-1,3,5-triazine; 2-Methoxy-4,6-bis(isopropylamino)-S-triazine; 4,6-Bis(isopropylamino)-2-methoxy-S-triazine; 6-Methoxy-N,n'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine; Gesafram; Methoxypropazine; N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine; N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine; Pramitol; Prometone

> <TYPES>
Organic Compound; Amine; Ether; Herbicide; Household Toxin; Synthetic Compound

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