Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   28.9134  -10.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4845  -10.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1990   -9.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0555  -10.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7700  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7700   -9.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1990  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4845   -8.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6280  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004339

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=NC=CC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)

> <INCHI_KEY>
DHYLZDVDOQLEAQ-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O

> <MOLECULAR_WEIGHT>
125.1286

> <EXACT_MASS>
125.058911861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.071231452724229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxypyrimidin-4-amine

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.33638178833333343

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.907957124599919

> <JCHEM_POLAR_SURFACE_AREA>
61.03

> <JCHEM_REFRACTIVITY>
34.145399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-methoxypyrimidine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004339

> <GENERIC_NAME>
2-O-Methylcytosine

> <SYNONYMS>
2-Methoxy-4-pyrimidinamine; 2-Methoxy-pyrimidin-4-ylamine; 4-Amino-2-methoxypyrimidine; O(2)Medc; O-2-Methylcytosine

$$$$