3D structure for 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (DB07153)

25187896
  -OEChem-10051720573D

50 51  0     0  0  0  0  0  0999 V2000
    2.8168   -2.1463    1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    0.5737   -1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -1.7013   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6881   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.1388    0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.9863    0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6468   -1.7002   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    2.0380    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.0284    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    3.2570   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.5796    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.2560   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.1161    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -1.0328    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.3393   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.3722    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.8051    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.8315    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.1829   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.0401   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    0.7306    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.3031    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.7669   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -2.7561   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.7410   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.0512   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    3.8394   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    3.9404   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.9636   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    3.0481    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    3.3334    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    1.7956    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    2.1471   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.2548    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -3.2393    3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -2.4092    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.5030    3.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    1.7902   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    2.6634   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    1.7599   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -3.3846   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -2.3531   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -3.3714   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.9599   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -2.6945   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -1.1334   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    2.2274    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861    2.3573    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543   -2.5958   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5061   -1.2615   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  2  0  0  0  0
  5 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  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
M  END
> <DATABASE_ID>
DB07153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(C)(C)C#CC1=C(C)N=C(N)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)

> <INCHI_KEY>
FJNFXXGWYVMQNA-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O3

> <MOLECULAR_WEIGHT>
356.4189

> <EXACT_MASS>
356.184840654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9503923038200244

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01641461382033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4761877099999996

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.607874932836552

> <JCHEM_PKA_STRONGEST_BASIC>
7.286374049922992

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
100.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (DB07153)

Structure for 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (DB07153)