3D structure for 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07174)

6914629
  -OEChem-10051720573D

55 57  0     0  0  0  0  0  0999 V2000
    2.7641    2.5977    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.2760   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -4.8037    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.1050   -0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.2656    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.3484   -1.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.3154   -2.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -0.6116   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.6492    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.7424   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.3440   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.4291   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    2.0698    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    1.3073    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    2.3624   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -2.4946   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.3083   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.1845   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.9521    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    2.5069    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    0.7178   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -3.8843   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.1813    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.7763   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.0602    2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.2726    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -0.1536   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -6.1279   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.7053   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -1.4049   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8001    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    0.6471    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    2.2163    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    2.6012   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    3.3148    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.7531    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -2.5211    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.2406    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.7143   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    3.9866    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.2031    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -3.8826   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -4.1848   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.8909    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.1312    3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -2.1126    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -1.3392    3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.4010    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.1978   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.3491   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -6.1822   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -6.7882    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -6.4646   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.5492   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935   -0.9976    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  2  0  0  0  0
  6 24  2  0  0  0  0
  6 27  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)

> <INCHI_KEY>
WPAPODFGOZXFLG-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O3

> <MOLECULAR_WEIGHT>
385.4601

> <EXACT_MASS>
385.211389755

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832945736067923

> <JCHEM_AVERAGE_POLARIZABILITY>
42.748685105652754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8042070300000008

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.246614422313257

> <JCHEM_PKA_STRONGEST_BASIC>
7.774494355508296

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
109.73630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07174)

Structure for 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07174)