59242083
  -OEChem-05102405502D

 49 51  0     0  0  0  0  0  0999 V2000
    2.8680   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59242083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbuLE+duUNChs0BPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(2-aminoethyl)-6-methoxy-4-<I>N</I>-(4-methoxyphenyl)-4-<I>N</I>-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-(2-aminoethyl)-6-methoxy-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(2-azanylethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-aminoethylamino)-6-methoxy-quinazolin-4-yl]-(4-methoxyphenyl)-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N5O2/c1-24(13-4-6-14(25-2)7-5-13)18-16-12-15(26-3)8-9-17(16)22-19(23-18)21-11-10-20/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XXSHQBJJKKYHEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
353.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  19  8
11  20  8
12  16  8
14  17  8
16  17  8
19  21  8
20  22  8
21  24  8
22  24  8
4  13  8
4  9  8
5  10  8
5  13  8
8  10  8
8  12  8
8  9  8

$$$$