Mrv1652306031606322D          

 24 25  0  0  0  0            999 V2000
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   -4.1763   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043028

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)C(O)=C(N=C1C(C)(C)N)C(O)=NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)

> <INCHI_KEY>
AQLZTHZLYFFVIJ-UHFFFAOYSA-N

> <FORMULA>
C16H19FN4O3

> <MOLECULAR_WEIGHT>
334.351

> <EXACT_MASS>
334.144118651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43458801640624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboximidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.9958104640078468

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.658872452472717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.671129973424482

> <JCHEM_PKA_STRONGEST_BASIC>
8.611763572245561

> <JCHEM_POLAR_SURFACE_AREA>
111.50999999999999

> <JCHEM_REFRACTIVITY>
88.1556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(1-amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

> <CAS>
518048-03-8

$$$$