Mrv1652306031609412D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045788

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CNC(=N)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)

> <INCHI_KEY>
GGZRCTWHSWYCFR-UHFFFAOYSA-N

> <FORMULA>
C5H6N4O2

> <MOLECULAR_WEIGHT>
154.129

> <EXACT_MASS>
154.049075449

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.492946485963728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diimino-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.651309077963642

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.138151965556222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9134249318448453

> <JCHEM_PKA_STRONGEST_BASIC>
6.567518652734997

> <JCHEM_POLAR_SURFACE_AREA>
109.06000000000002

> <JCHEM_REFRACTIVITY>
56.9876

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diimino-1,3-dihydropyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 2,4-diaminopyrimidine-5-carboxylate

> <CAS>
18588-61-9

$$$$