68205141
  -OEChem-04192418192D

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    5.9952   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68205141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHAAQAAAADAjBHwQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKKLA2dGEJAhokALIyCcQgMAOwAAAQAASAACAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-phenyl-N-[2-(p-tolyl)ethyl]-2-pyrimidin-5-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-(5-pyrimidinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-phenyl-2-(5-pyrimidyl)quinazolin-4-yl]-[2-(p-tolyl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23N5/c1-19-10-12-20(13-11-19)14-15-30-27-25-23(21-6-3-2-4-7-21)8-5-9-24(25)31-26(32-27)22-16-28-18-29-17-22/h2-13,16-18H,14-15H2,1H3,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
JCAVPWPBLUZKTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
417.19534575

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23N5

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CN=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CN=C5

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.19534575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
12  18  8
12  19  8
13  20  8
13  21  8
14  17  8
15  17  8
18  23  8
19  24  8
2  16  8
2  8  8
20  26  8
21  27  8
22  23  8
22  24  8
25  30  8
25  31  8
26  29  8
27  29  8
3  11  8
3  16  8
4  30  8
4  32  8
5  31  8
5  32  8
6  10  8
6  11  8
6  8  8

$$$$